Molecule Details

MAK-UNK-7732b35b-24 View Submission
N#Cc1ncc(Nc2cccs2)[nH]1
Molecular Properties
SMILES:
N#Cc1ncc(Nc2cccs2)[nH]1
MW: 190.03
Fraction sp3: 0.0
HBA: 4
HBD: 2
Rotatable Bonds: 2
TPSA: 64.5
cLogP: 2.09
Covalent Warhead: ✗
Covalent Fragment: ✔️

CC(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-21

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.519

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.462

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.415

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.414

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.404

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CN(c1cnc(C#N)[nH]1)c1cccs1

MAK-UNK-7732b35b-32
0.397

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.379

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.319

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.317

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.310

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.309

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CN(c1ccsc1)c1cnc(C#N)[nH]1

MAK-UNK-7732b35b-33
0.302

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.295

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.283

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.283

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.283

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.274

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.267

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N#Cc1ncc(-c2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-13
0.263

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Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1

MAK-UNK-7732b35b-11
0.254

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1cccs1

MAR-TRE-87acfbcc-28
0.246

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N#Cc1ncc(Cc2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-12
0.246

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.246

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.245

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.245

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.242

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.242

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Cc1c(Cl)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-89
0.235

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.234

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CC(Sc1ncccc1C#N)C(=O)Nc1nccs1

MAR-TRE-6c5ef77a-40
0.228

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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.225

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.224

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.224

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N#CC(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-71
0.224

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.224

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.221

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.220

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.220

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1

JOH-UNI-c7afdb96-3
0.217

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-4d77710c-70
0.216

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-5e7d1b3e-70
0.216

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.213

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Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.211

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.211

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.210

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O=C1CSC(Nc2cnc(CCl)[nH]2)=N1

MAR-TRE-87acfbcc-37
0.209

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.208

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.208

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.208

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.208

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Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.207

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.206

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.206

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1

MAR-TRE-1c920f6f-47
0.205

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.203

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.203

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1

MAR-TRE-6c5ef77a-66
0.203

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1F

MAR-TRE-1c920f6f-49
0.200

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.200

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.200

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O=C(CCl)C1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-1
0.200

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Cc1cc(Cl)ccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-6c5ef77a-96
0.200

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N#CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-26
0.200

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.200

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.200

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.198

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N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1cccs1

JOH-UNI-c7afdb96-5
0.197

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Cc1c(Cl)cccc1NC(=O)COc1ccc(C#N)cc1

MAR-TRE-1c920f6f-91
0.197

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N#CC(N)C(C#N)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-70
0.197

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.196

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.196

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.196

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.196

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N#Cc1cccnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1

MAR-TRE-6c5ef77a-46
0.195

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-17
0.195

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.194

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.193

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N#Cc1cccnc1SCC(=O)Nc1cccc(Br)c1

MAR-TRE-1c920f6f-44
0.193

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.192

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N#Cc1ccsc1NC(=O)CSc1nc[nH]n1

MAR-TRE-a3327163-35
0.192

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.192

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N#Cc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-21
0.192

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N#CC(c1ccccc1)N(O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-52
0.192

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CCc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-33
0.190

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N#Cc1ccc(NC(=O)Cc2cc3cccnc3[nH]2)s1

DAR-DIA-842b4336-19
0.190

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.190

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.190

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N#Cc1ccsc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-44
0.189

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N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.189

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Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.189

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CC(=O)Nc1ccc(-n2cnc(C(=O)NCCc3cccs3)c2)nc1

MAR-TRE-3e4e6814-85
0.189

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.188

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.188

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1Cl

MAR-TRE-1c920f6f-26
0.188

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.188

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.188

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O=C(NCc1ncccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-6
0.187

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)c(Cl)c1

MAR-TRE-0fda4e82-29
0.186

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CSc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-37
0.186

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)c(Cl)c1

MAR-TRE-6c5ef77a-51
0.186

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Discussion:

Contributor: Maksym Voznyy - Tue, 12 May 2020 11:02:11 +0000