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ASINEX-ZINC04936125

 MMsINC code: MMs00405586
Type: Neutral
Formula: C15H12ClN3O2S
SMILES:   Clc1ccc(cc1)CC1S\C(\NC1=O)=N\N=C\c1occc1
InChI:   InChI=1/C15H12ClN3O2S/c16-11-5-3-10(4-6-11)8-13-14(20)18-15(22-13)19-17-9-12-2-1-7-21-12/h1-7,9,13H,8H2,(H,18,19,20)/b17-9+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=41.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.799 g/mol  logS: -5.76424  SlogP: 3.09717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155078  Sterimol/B1: 2.96291  Sterimol/B2: 2.99746  Sterimol/B3: 4.10673
  Sterimol/B4: 5.06351  Sterimol/L: 19.7271 
 
 Surface and Volume Properties
  Accessible surface: 570.181  Positive charged surface: 265.471  Negative charged surface: 304.71  Volume: 288.875
  Hydrophobic surface: 411.878  Hydrophilic surface: 158.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.