Molecule Details

MAR-TRE-fffca54f-97 View Submission
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
Molecular Properties
SMILES:
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
MW: 303.91
Fraction sp3: 0.0
HBA: 4
HBD: 2
Rotatable Bonds: 2
TPSA: 120.32
cLogP: 0.29
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4570158631
MolPort: MolPort-004-285-635

Activated haloaromatics

CN(C)c1cccc(S(N)(=O)=O)c1

MAK-UNK-53da93bf-5
0.261

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15
0.256

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C[C@H](NC(=O)CO)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-7
0.250

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NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O

MAR-TRE-fffca54f-91
0.246

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NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)NNc2ccc(Cl)c(F)c2)c1

WIL-UNI-1faa9b10-10
0.242

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C[C@H](NC(=O)COF)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-6
0.242

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COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1
0.239

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COc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-3
0.238

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NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O

MAR-UCB-195bc32d-6
0.233

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NC(O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-82a15e73-5
0.232

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C[C@@H](NC(=O)CNI)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-4
0.230

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NS(=O)(=O)c1cc(Cl)cc(C(=O)N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-6
0.226

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NS(=O)(=O)c1cc(C(=O)NC2CC2)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1

MED-UNK-7e7dab56-6
0.226

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NS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(F)c(F)c2)c1

WIL-UNI-1faa9b10-33
0.224

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NS(=O)(=O)c1cc([C@]2(O)NC(=O)c3ccccc32)ccc1Cl

MAR-TRE-fffca54f-16
0.221

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NS(=O)(=O)c1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-3
0.219

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CN1[C@@H](CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O

MAR-TRE-fffca54f-38
0.219

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NS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-07311286-2
0.219

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CCN(CC)c1ccc(S(N)(=O)=O)cc1

LIZ-THE-57c545eb-1
0.217

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NS(=O)(=O)c1cc(C(=O)NCc2c(F)cccc2Cl)ccc1F

WIL-UNI-1faa9b10-25
0.217

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C[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-1
0.217

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COC(=O)c1ccc(S(N)(=O)=O)cc1C

LIZ-THE-d3ff4653-1
0.216

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NNC(O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

JON-UIO-82a15e73-3
0.213

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NS(=O)(=O)c1ccc(-c2ccncc2)cc1

WAR-XCH-b72a1bbc-2
0.213

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-5e5c1c3e-1
0.212

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-830dcead-1
0.212

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-a2b2ab0e-2
0.212

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N#CCCS(=O)(=O)c1ccc(Cl)c(Cl)c1

MAR-TRE-0fda4e82-55
0.212

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NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2

LOR-NEU-c8f11034-6
0.212

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NS(=O)(=O)c1ccc(N2CCC(CNc3cccc(Cl)c3)CC2)cc1

WAR-XCH-b72a1bbc-46
0.211

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N=Cc1ccc(-c2cc(F)cc(S(N)(=O)=O)c2)cc1

JON-UIO-82a15e73-11
0.211

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CS(=O)(=O)c1cc(Cl)c2c(N)cncc2c1

EDJ-MED-32ea7ca7-1
0.211

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NS(=O)(=O)c1cc(C(=O)O)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1

MED-UNK-7e7dab56-1
0.210

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NS(=O)(=O)c1ccc(-c2ccsc2)cc1

WAR-XCH-b72a1bbc-3
0.208

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.208

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.208

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CN1CCCc2c(O)cc(S(N)(=O)=O)cc21

JAC-UNI-14c2e728-1
0.207

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CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-4
0.206

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CN1CCS(=O)(=O)c2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-1
0.203

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CC(=O)NC(c1cc(F)cc(S(N)(=O)=O)c1)C(C)F

JON-UIO-066ce08b-13
0.203

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CC(NC(=O)C=O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-1
0.203

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NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1

MED-UNK-7e7dab56-11
0.203

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NS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ALP-POS-95b75b4d-7
0.203

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CC[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-2
0.200

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COC(=O)c1ccc(S(N)(=O)=O)cc1CN

LIZ-THE-d3ff4653-2
0.200

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NS(=O)(=O)c1ccncc1NC(=O)C(=O)c1cccc(Cl)c1

SAD-SAT-1b030f84-3
0.200

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NS(=O)(=O)c1ccc(N2CCSCC2)cc1

WAR-XCH-b72a1bbc-1
0.200

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NS(=O)(=O)c1cc(C(=O)N[C@H]2C[C@H]2F)c(Br)c(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)c1

MED-UNK-7e7dab56-9
0.200

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CC(NC(=O)Nc1cc(F)cc(S(N)(=O)=O)c1)c1ccc(Cl)cc1

WIL-UNI-1faa9b10-24
0.200

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(S(N)(=O)=O)c1

SAD-SAT-581007d4-4
0.200

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Cc1ccncc1-c1ccc(S(N)(=O)=O)cc1

WAR-XCH-b72a1bbc-4
0.200

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NS(=O)(=O)c1cc(Cl)cc(CN2CC3CC2CN3C(=O)CCl)c1

SAD-SAT-581007d4-10
0.197

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NS(=O)(=O)c1ccc(N2CCC(COc3cccc(Cl)c3)CC2)cc1

WAR-XCH-b6889685-17
0.197

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CC(=O)NC(C)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-8698005e-1
0.197

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O=C(NS(=O)(=O)c1cc(Cl)c(Cl)c(C(=O)O)c1)c1cncnc1

MAR-TRE-a9136c7b-3
0.197

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NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

MAR-TRE-6a44bbf2-33
0.197

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NS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)s3)CC2)cc1

WAR-XCH-b72a1bbc-6
0.197

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CCNc1ccc(C#N)c2ccc(S(N)(=O)=O)cc12

PET-SGC-6062269a-1
0.197

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Nc1c(NS(=O)(=O)c2ccc(F)cc2)cccc1S(N)(=O)=O

WIL-UNI-1faa9b10-20
0.197

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NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

SAD-SAT-5b1897b2-7
0.197

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CC(=O)NCc1ccc(S(N)(=O)=O)cc1

AAR-POS-0daf6b7e-45
0.196

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(S(N)(=O)=O)c1

RAL-THA-6b94ceba-13
0.194

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1cccc(Cl)c1

WAR-XCH-b6889685-7
0.194

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CCNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-2
0.194

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CN(C)C(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-8
0.194

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C=CC(=O)NCCc1ccc(S(N)(=O)=O)cc1

SAD-SAT-1f400d17-7
0.193

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NS(=O)(=O)c1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

NIM-UNI-bb610069-3
0.192

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NS(=O)(=O)c1ccc(-c2ncco2)cc1

IND-SYN-5e5c1c3e-2
0.192

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NS(=O)(=O)c1ccc(-c2ncco2)cc1

IND-SYN-a2b2ab0e-1
0.192

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NS(=O)(=O)c1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

NIM-UNI-594fbbb6-3
0.192

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CC(=O)N1CCN(Cc2cc(Cl)c3ccc(S(N)(=O)=O)cc3n2)CC1

HEI-REL-0c990a45-4
0.192

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CC(NC(=O)C(N)=O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-f073a5ff-2
0.191

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NS(=O)(=O)c1cc(C(=O)N[C@H]2C[C@H]2F)c(Br)c(C(=O)N2CC2)c1

MED-UNK-7e7dab56-3
0.191

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Nc1ncc(S(=O)(=O)NCc2cccc(Cl)c2)cn1

JAG-UCB-ef2c0e8e-5
0.190

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CS(=O)(=O)NCCn1ccc2cc(S(N)(=O)=O)ccc21

SIM-DEM-5935bd74-7
0.190

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CC(C)(C#N)NC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-6
0.190

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CN1CCOc2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-2
0.190

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4
0.190

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CC(=O)N1CCN(Cc2cn(-c3cccc(S(N)(=O)=O)c3)nn2)CC1

NIM-UNI-02269248-3
0.189

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NS(=O)(=O)c1cccc2c(CN3CC4CC3CN4C(=O)CCl)cc(Cl)cc12

DAR-DIA-3e9bbd81-4
0.188

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Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)cc1

MAR-TRE-f5c2d31c-34
0.187

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NCN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-4
0.186

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CN1CC[Si](C)(C)c2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-3
0.186

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CN1CC[Si](C)(C)c2ccc(S(N)(=O)=O)cc21

IND-SYN-058869ff-1
0.186

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CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.186

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CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

DAV-CRI-14a23e73-1
0.186

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NS(=O)(=O)c1ccc(CCNc2cnc(CCl)[nH]2)cc1

MAR-TRE-87acfbcc-44
0.185

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NS(=O)(=O)c1ccc(F)c(CNS(=O)(=O)c2ccccc2F)c1

WIL-UNI-1faa9b10-27
0.185

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CC(NC(=O)NCc1cc(S(N)(=O)=O)ccc1F)c1ccccc1Cl

WIL-UNI-1faa9b10-49
0.184

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C=CC(=O)N1CCC(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)CC1

SAD-SAT-1f400d17-4
0.184

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N#CC1(NC(=O)c2ccccc2S(N)(=O)=O)CC1

WIL-NOV-649f4ed0-3
0.183

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CC(C)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-5
0.183

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CCNc1ncc(C#N)cc1N(C)c1ccc(S(N)(=O)=O)cc1

GAB-REV-df64cf17-17
0.183

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COC(=O)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-7
0.183

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N#CCCS(=O)(=O)c1cc(Cl)ccc1Cl

MAR-TRE-6c5ef77a-44
0.182

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CS(=O)(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12

PET-SGC-85e821e4-2
0.182

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N#Cc1ccncc1-c1ccc(S(N)(=O)=O)c(C(N)=O)c1

SAD-SAT-89668ff1-5
0.182

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CC(=O)N1CCN(Cc2[nH]c3cc(S(N)(=O)=O)ccc3c(=O)c2Cl)CC1

CHR-UNK-b46452fc-1
0.182

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COC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-9
0.182

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NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccc(Cl)c4)CCCC3)CC2)cc1

WAR-XCH-b6889685-36
0.182

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:49:17 +0000