Molecule Details

JOH-IMS-54aa76a2-2 View Submission
CCCCc1c(F)ccc(CS(N)(=O)=O)c1C
Molecular Properties
SMILES:
CCCCc1c(F)ccc(CS(N)(=O)=O)c1C
MW: 259.1
Fraction sp3: 0.5
HBA: 2
HBD: 1
Rotatable Bonds: 5
TPSA: 60.16
cLogP: 2.27
Covalent Warhead: ✗
Covalent Fragment: ✗

Cc1cc(F)ccc1CS(N)(=O)=O

AAR-POS-0daf6b7e-46

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Cc1c(CS(N)(=O)=O)ccc(F)c1CO

JOH-IMS-54aa76a2-3
0.600

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Cc1c(CS(N)(=O)=O)ccc(F)c1C(F)F

JOH-IMS-54aa76a2-1
0.455

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Cc1cc(F)ccc1CS(N)(=O)=O

AAR-POS-0daf6b7e-46
0.345

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Cc1cc(CC(C)C)ccc1CS(N)(=O)=O

JOH-IMS-54aa76a2-4
0.274

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Cc1cc([C@H](C)CNCCCO)ccc1CS(N)(=O)=O

JOH-IMS-54aa76a2-5
0.274

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CS(=O)(=O)C1=C(Cl)CC(CCN)=C1

ABI-SAT-128a7dc3-6
0.206

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Cc1cc(N2Cc3ccccc3C(c3ccccc3)C2)ccc1CS(N)(=O)=O

JAR-IMP-ed466bb3-14
0.205

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CCCCc1nc(-c2nccn2CC(F)(F)F)c[nH]1

MAT-POS-ea426761-49
0.203

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

RAL-THA-6b94ceba-15
0.200

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CCCCc1nc(-c2nccn2CCN(C)C)c[nH]1

MAT-POS-ea426761-51
0.198

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CCCCc1nc(-c2nccn2CCc2c(C)n[nH]c2C)c[nH]1

MAT-POS-ea426761-55
0.195

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Cc1ccncc1NC(=O)CCc1cc(S(N)(=O)=O)ccc1Br

PET-SGC-83d43576-1
0.195

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CSc1ccccc1S(=O)(=O)NCc1cc(S(N)(=O)=O)ccc1F

WIL-UNI-1faa9b10-22
0.195

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

WIL-UNI-1faa9b10-27
0.195

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CCS(=O)(=O)Nc1ccccc1F

MAK-UNK-2c1752f0-5
0.194

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CCCCc1nc(-c2nccn2CCc2ccccn2)c[nH]1

MAT-POS-ea426761-52
0.193

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CN(C)CCc1c[nH]c2ccc(CS(N)(=O)=O)cc12

ANT-OPE-47f3bb65-2
0.192

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

LIZ-THE-d3ff4653-2
0.191

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CCCCc1nc(-c2nccn2Cc2ccncc2)c[nH]1

MAT-POS-ea426761-72
0.190

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CCCc1c[nH]c2c(Oc3cc(C)cc(S(N)(=O)=O)n3)cc(F)cc12

BEN-VAN-d8fd1356-16
0.189

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CCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-c7aa8293-6
0.187

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CCCCc1nc(-c2nccn2Cc2ccoc2)c[nH]1

MAT-POS-ea426761-53
0.186

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NS(=O)(=O)Cc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-5
0.185

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

LIZ-THE-57c545eb-1
0.183

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

LIZ-THE-6efed59f-1
0.183

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Cc1ccncc1Nc1ccc(CCS(N)(=O)=O)c(N)n1

MIH-UNI-3396182e-4
0.183

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Cc1ccc(CC(=O)NCCCc2ccsc2)cc1

MAK-UNK-acefcb18-8
0.182

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Cc1ccccc1C(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-63
0.181

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Cc1cccc2cncc(NC(=O)C3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c12

EDJ-MED-d1555997-2
0.180

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

WIL-UNI-1faa9b10-49
0.180

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N[C@H](Cc1ccc(O)c(F)c1F)C(=O)O

MAR-TRE-e86a56b5-70
0.179

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COc1cccc(NC(=O)Cc2cccc(CS(N)(=O)=O)c2)c1

CHA-MCP-85291e1d-6
0.179

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CC(O)(CNC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1

WIL-UNI-1faa9b10-13
0.179

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

WIL-UNI-1faa9b10-25
0.179

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CCCCc1nc(-c2nccn2C(C)c2ccc(C)nc2)c[nH]1

MAT-POS-ea426761-74
0.178

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Cc1c(C[C@H](N)C(=O)O)ccc(O)c1O

MAR-TRE-e86a56b5-24
0.176

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CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(CN)c23)C1

ROB-CAM-4c532489-1
0.176

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CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(F)c23)C1

EDJ-MED-d1555997-1
0.176

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CS(=O)(=O)NCc1cc2ccc(CS(N)(=O)=O)cc2nc1Cc1cccnc1

MIH-UNI-3396182e-9
0.176

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CCOCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-20
0.176

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1CC(NC(=O)CS(N)(=O)=O)C(C)O

MAK-UNK-af83ef51-15
0.175

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CS(=O)(=O)c1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1F

MAR-TRE-66ac689e-13
0.175

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(F)c12

RUB-POS-1325a9ea-2
0.174

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Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-50cce87d-3
0.174

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(F)c12

MIC-UNK-50cce87d-1
0.174

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Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

RUB-POS-1325a9ea-3
0.174

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CCSCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-39
0.173

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CC(C)N(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-48
0.173

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Cc1ccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-15
0.173

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CC(=O)N1CCC(C(F)C(C#N)c2cccc(F)c2S(N)(=O)=O)CC1

JON-UIO-066ce08b-6
0.172

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

LIZ-THE-6efed59f-2
0.172

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CCN(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-49
0.171

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CCCCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-14
0.171

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CCc1c[nH]c2c(Oc3cc(C)cc(S(N)(=O)=O)n3)cc(F)cc12

BEN-VAN-d8fd1356-15
0.170

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Cc1ccccc1C1CCN(CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)CC1

WAR-XCH-b6889685-11
0.170

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CS(=O)(=O)NCCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-2
0.170

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CS(=O)(=O)NCCc1ccccc1C(=N)N

MAK-UNK-27459e11-8
0.169

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O=C1c2cc(F)c(Cl)cc2N(c2ccccc2)C(=O)C1c1ccccc1

MAK-UNK-9e4a73aa-4
0.169

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C[C@H](NC(=O)CS(N)(=O)=O)c1cc(P)cc(-c2ccc(P)cc2)c1

JON-UIO-82a15e73-1
0.169

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

WIL-UNI-1faa9b10-33
0.169

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NS(=O)(=O)c1ccc(Br)c(CCN2CCCN(C(=O)CCl)CC2)c1

PED-UNI-89deb5c9-1
0.169

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COC(=O)c1ccc(S(N)(=O)=O)cc1CCCCCCCS(O)(O)N1CCN(C(C)=O)CC1

AND-UNI-23ac02e4-1
0.168

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CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1

MAR-TRE-ebcc4ad6-32
0.167

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Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-37
0.167

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CS(=O)(=O)NCCc1ccccc1O

ANT-DIA-b7f58f21-3
0.167

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CCN(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-54
0.167

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COCCn1cc(CCNC(=O)Nc2cccc(F)c2C)c2cccnc21

MAR-TRE-3159af1a-55
0.165

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CS(=O)(=O)Oc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

PET-UNK-7fb4f80a-3
0.165

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O=S(=O)(Cc1ccccc1F)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1

LON-WEI-4d77710c-2
0.165

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Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O

MAR-TRE-ebcc4ad6-47
0.165

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O=S(=O)(Cc1ccccc1F)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1

LON-WEI-5e7d1b3e-2
0.165

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

WIL-UNI-1faa9b10-24
0.165

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Cc1ccncc1NC(=O)Cc1cccc(S(N)(=O)=O)c1

EDJ-MED-e58735b6-3
0.165

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COCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-23
0.164

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

IND-SYN-5e5c1c3e-1
0.164

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

IND-SYN-a2b2ab0e-2
0.164

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

IND-SYN-830dcead-1
0.164

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CS(=O)(=O)NCCc1ccc(C(=N)N)cc1

MAK-UNK-27459e11-16
0.164

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

AAR-POS-d2a4d1df-15
0.164

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Cc1ccncc1Nc1cc(-c2ccccc2CCS(N)(=O)=O)cc(N)n1

MIH-UNI-3396182e-3
0.163

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CS(=O)(=O)Oc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-7fb4f80a-4
0.163

View
NS(=O)(=O)Cc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

JOK-SYG-302da050-2
0.163

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Cc1ccc(C2CCCN(CC3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)C2)cc1

WAR-XCH-b72a1bbc-24
0.163

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4cccs4)C3)CC2)cc1

WAR-XCH-b72a1bbc-32
0.163

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Cc1cccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-16
0.163

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(Br)s1

WAR-XCH-b6889685-1
0.163

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Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.163

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CCOC(=O)C(CCSC)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-21
0.163

View
NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1

MAK-UNK-5e88aa6a-6
0.163

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Cc1cccc(CS(=O)(=O)N2CCC(C(N)=O)CC2)c1

JAG-UCB-ef2c0e8e-8
0.163

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CCOC(=O)C(CCSC)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-97
0.163

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

MAR-TRE-fffca54f-38
0.163

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NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1

MAK-UNK-1cb0e944-1
0.163

View
Cc1cnc(N)c(CNS(=O)(=O)C(F)(F)F)c1

MAR-UNI-9d4da90d-4
0.162

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NS(=O)(=O)c1cc2cc(F)ccc2[nH]1

ELE-IMP-dfb36048-6
0.162

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CS(=O)(=O)NCCc1ccc(CC(=N)N)cc1

MAK-UNK-27459e11-9
0.162

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Nc1nc(Cc2cccnc2)c(N2CCN(O)CC2)cc1CCS(N)(=O)=O

MIH-UNI-3396182e-7
0.161

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CS(=O)(=O)C1=NC=CC(O)N1

ABI-SAT-27442b71-2
0.161

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NS(=O)(=O)CCc1ccccc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-bae89c02-4
0.161

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Cc1ccccc1NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-30
0.160

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Discussion:

Contributor: John Thurmond, IMSA - Wed, 09 Dec 2020 00:17:26 +0000