Molecule Details

SEL-UNI-49ab05bd-2 View Submission
O=C(CCl)N1C=CC(N(C(=O)CCl)C2C=CS(=O)(=O)C2)=CC1
Molecular Properties
SMILES:
O=C(CCl)N1C=CC(N(C(=O)CCl)C2C=CS(=O)(=O)C2)=CC1
MW: 365.238
Fraction sp3: 0.38
HBA: 4
HBD: 0
Rotatable Bonds: 4
TPSA: 74.76
cLogP: 0.8431
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Enamines

Activated double bonds (3)

Filter88_ene_sulfone

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

View

O=C(CCl)N(c1ccc(CO)cc1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-2
0.423

View
O=C(CCl)N(c1ccccc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-1
0.420

View
Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1

AAR-POS-0daf6b7e-7
0.414

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O=C(CCl)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-8
0.408

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1C

MAK-UNK-752736de-1
0.397

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Cc1cccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c1

MAK-UNK-7c9d1431-15
0.392

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O=C(CCl)N(c1ccc(CCO)cc1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-1
0.387

View
Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c(Cc2ccccc2)c1

SAL-INS-1c7a5a55-7
0.349

View
Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c(Cc2c[nH]cn2)c1

SAL-INS-1c7a5a55-9
0.348

View
Cc1c(N)cncc1NC(=O)CC(c1ccsc1)C1C=C(N(C(=O)CCl)C2C=CS(=O)(=O)C2)C=CN1C(=O)CCl

SEL-UNI-49ab05bd-3
0.348

View
O=C(CCl)N(c1ccc(F)cc1Cc1ccccc1)C1C=CS(=O)(=O)C1

SAL-INS-1c7a5a55-8
0.341

View
O=C(CCl)N(c1ccc(F)cc1Cc1c[nH]cn1)C1C=CS(=O)(=O)C1

SAL-INS-1c7a5a55-10
0.341

View
O=C(CCl)N(c1ccc(CO)c(Cc2ccsc2)c1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-10
0.330

View
O=C(CCl)N(c1ccc(CO)c(CCc2ccsc2)c1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-11
0.323

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1Cc1ccsc1

THO-SYG-98fc3427-8
0.319

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Cc1nccn1CC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-7
0.318

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1CCc1ccsc1

THO-SYG-98fc3427-9
0.312

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O=C(CCn1ccnc1)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-8
0.310

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O=C(CCl)N(c1ccc(-c2ccc3oc4ccc5ccccc5c4c3c2)cc1)C1C=CS(=O)(=O)C1

MAK-UNK-c74072e5-5
0.304

View
N#Cc1ccc(Cc2c(N(C(=O)CCl)C3C=CS(=O)(=O)C3)nn(C3=CCCCO3)c2Cl)cn1

FAB-NA_-a0010840-3
0.300

View
CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1CO

THO-SYG-98fc3427-7
0.295

View
CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C

THO-SYG-98fc3427-4
0.294

View
O=C(CCl)N(c1ccc(-c2cccc3c2oc2ccc4ccccc4c23)cc1)C1C=CS(=O)(=O)C1

MAK-UNK-c74072e5-3
0.288

View
CCNc1ncc(C#N)cc1CCc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1CO

THO-SYG-98fc3427-6
0.280

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N#Cc1ccc([S+]([O-])c2c(N(C(=O)CCl)C3C=CS(=O)(=O)C3)nn(C3CC(O)C3)c2N)cn1

FAB-NA_-a0010840-1
0.278

View
CCNc1ncc(C#N)cc1CCc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C

THO-SYG-98fc3427-5
0.276

View
O=C(CCl)N1CCC(C(=O)N(CC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)c2ccc3ccccc3c2)CC1

SAD-SAT-9a6c5cf3-8
0.273

View
CC(=O)N(C(=O)N(c1ccc(C)cc1)C1C=CS(=O)(=O)C1)C1=CNCC=C1C

SEL-UNI-8426c22c-1
0.272

View
O=C(CCl)N(c1cccnc1)C1CCS(=O)(=O)C1

DAN-PUR-3907f623-3
0.268

View
CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(C)(=O)=O)C(C#N)C1

ABI-SAT-96764fe8-1
0.260

View
CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(N)(=O)=O)C(C#N)C1

ABI-UNK-6fa18b51-1
0.260

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C=CC(=O)N(Cc1ccccc1)C1C=CS(=O)(=O)C1

SAD-SAT-f0a2747f-3
0.259

View
N#Cc1ccc(Oc2cc3c(nc2N(C(=O)CCl)C2C=CS(=O)(=O)C2)CNCN3c2ncc(O)o2)cn1

FAB-NA_-a0010840-2
0.256

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Cc1ccc(N(C(=O)CCl)C2CS(=O)(=O)C=N2)cc1C

MAK-UNK-942dcb71-1
0.253

View
CC(=O)N1CCN(C(C(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c2ccsc2)CC1

MAK-UNK-902cc841-6
0.250

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Cc1ccc(N(C(=O)CCl)C2C=NS(=O)(=O)C2)cc1C

MAK-UNK-942dcb71-2
0.250

View
CS(=O)(=O)Nc1cccc(C(=O)CC(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c1

JAR-IMP-ed466bb3-18
0.245

View
CC(=O)N(CCCC(=O)N(c1ccc(C)cc1)C1C=CS(=O)(=O)C1)c1cnccc1C

HAN-NEW-5f56c3bc-5
0.245

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CC(=O)N1CCN(C(C(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c2cccs2)CC1

MAK-UNK-902cc841-5
0.240

View
N#CC1C=CN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-3
0.239

View
O=C(CCl)N1C=CCS1(=O)=O

MAK-UNK-6c8f5f75-6
0.239

View
O=C(CCl)N1C=CC=NC1

SAD-SAT-edc8a235-8
0.232

View
Nc1cncc(NC(=O)c2ccc(N3CCC(CN(C(=O)CCl)C4C=CS(=O)(=O)C4)OCN3C(=O)CCl)cn2)c1

SEL-UNI-49ab05bd-1
0.230

View
O=C(CCl)N1C=CCC1

MAK-UNK-4b073b5c-15
0.227

View
O=C(CCl)N1C=CSC1

MAK-UNK-4b073b5c-20
0.224

View
O=C(CCl)N1C=COC1

MAK-UNK-4b073b5c-22
0.224

View
N#CC1=NCN(C(=O)CCl)C1

SAD-SAT-6b5a89f0-3
0.222

View
O=C(CCl)N1CC2CC1CN2C(=O)c1ccco1

MAK-UNK-3f402c2b-7
0.220

View
N#CC1C=CN(C(=O)CCl)S1(=O)=O

MAK-UNK-6c8f5f75-5
0.219

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COc1ccc2c(c1)CN(C(=O)CCl)C(c1ccccc1)C2

NAU-LAT-64f4b287-4
0.217

View
NC1=CN(C(=O)CCl)C(=O)C1

ASH-UNK-e28bb067-8
0.214

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COCC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-32
0.214

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Cc1cc(Cl)cc(CC2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-38
0.213

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CC1CN(C(=O)CCl)CCN1C(F)(F)c1ccc(Br)s1

JOH-UNI-27ac80fd-35
0.211

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O=C(CCl)N1CCCC(n2cc(-c3ccc(Cl)cc3)nn2)C1

STE-KUL-2e0d2e88-5
0.211

View
COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.209

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O=C(CCl)N1C=CCO1

MAK-UNK-4b073b5c-21
0.209

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Cc1ccc2cc(-c3[nH]ccc3C(=O)c3ccc(C)c(Cl)c3)cc(N(C(=O)CCl)[C@H]3CCS(=O)(=O)C3)c2c1

INS-INS-8dbfb37c-1
0.208

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Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-1
0.207

View
O=C(CCl)N1CS(=O)(=O)CC2CSC=C21

SAD-SAT-1b030f84-7
0.207

View
Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-6
0.207

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COCC(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1

NIM-UNI-310206f0-37
0.206

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COCCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-17
0.206

View
N#CC1C=CN(C(=O)CCl)O1

MAK-UNK-6c8f5f75-4
0.205

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O=C(CCl)N1CCC(c2ccc(CO)cc2)OC1

NIM-UNI-43fe0159-4
0.205

View
Cc1ccc(C(=O)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-4
0.205

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CO[C@H]1CN(C(=O)CCl)CCN1Cc1cc(Cl)cc(Cl)c1

PAT-MCD-fb0933e5-1
0.205

View
O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccccc2C(c2ccccc2)CN1C(=O)CCl

DAV-CRI-b7083e67-1
0.204

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Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-15
0.203

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O=C(CCl)N1C=NOC1

ASH-UNK-e28bb067-5
0.203

View
CC1CN(C(=O)CCl)C(C)O1

SAD-SAT-d8079f6f-1
0.203

View
O=C(CCl)N1C=CCC1=O

MAK-UNK-4b073b5c-14
0.203

View
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-dff87f5e-9
0.202

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc(Cl)c1

MAK-UNK-df1a028e-8
0.202

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COC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-9
0.202

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O=C(CSc1ccccn1)N(c1cc[nH]n1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-12
0.202

View
Cc1ccc(N(C(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NS(=O)(=O)NCc2ccccc2)C2C=CS(=O)(=O)C2)cc1

YUN-WES-58b0dbae-4
0.202

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N=C(N)CCN(C(=O)CCl)C1CCS(=O)(=O)C1

DAN-PUR-6788a628-1
0.200

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NC(=O)CCN(C(=O)CCl)C1CCS(=O)(=O)C1

DAN-PUR-6788a628-2
0.200

View
O=C(CCl)N1CCCC(n2cc(-c3ccccc3)nn2)C1

STE-KUL-2e0d2e88-4
0.200

View
O=C(CCl)N1CCO[C@@H](c2ccc(F)cc2)C1

MAR-TRE-6a44bbf2-39
0.200

View
O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.200

View
O=C(CCl)N1CCOC(c2ccc(F)cc2)C1

AAR-POS-d2a4d1df-33
0.200

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CN(C)Cc1ccc([C@H]2CN(C(=O)CCl)CCO2)cc1

JOK-SYG-8934678c-1
0.200

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O=C(CC1C=CS(=O)(=O)C1)NCc1cccc(F)c1

MAK-UNK-752736de-2
0.200

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COc1ccc(N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-27
0.200

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CCOC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-7
0.200

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CC(C)(O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-34
0.198

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COCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-45
0.198

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C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)CCl)c2c1

MAK-UNK-10dfa458-33
0.198

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Cc1nnc(C2Cc3ccccc3CN2C(=O)CCl)o1

NAU-LAT-64f4b287-5
0.198

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CC(=O)Oc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-9
0.198

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N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-6423ea73-7
0.198

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O=C(CC1C=CS(=O)(=O)C1)NCc1ccccc1Cl

MAK-UNK-752736de-4
0.198

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N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-d2e6fa14-7
0.198

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.198

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.198

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.197

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O=C(CCl)N1Cc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-10
0.197

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.197

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Discussion:

Contributor: Selena and Mark, University of Leeds - Fri, 03 Apr 2020 11:34:46 +0000