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ASINEX-ZINC04866437

 MMsINC code: MMs00389933
Type: Neutral
Formula: C15H12ClN3O2S
SMILES:   Clc1cc(ccc1)CC1S\C(\NC1=O)=N/N=C/c1occc1
InChI:   InChI=1/C15H12ClN3O2S/c16-11-4-1-3-10(7-11)8-13-14(20)18-15(22-13)19-17-9-12-5-2-6-21-12/h1-7,9,13H,8H2,(H,18,19,20)/b17-9+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=42.4909 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: 0.016165  Sterimol/B1: 2.43591  Sterimol/B2: 3.56115  Sterimol/B3: 4.71493
  Sterimol/B4: 5.7251  Sterimol/L: 18.5482 
 
 Surface and Volume Properties
  Accessible surface: 572.062  Positive charged surface: 266.943  Negative charged surface: 305.118  Volume: 291.5
  Hydrophobic surface: 414.034  Hydrophilic surface: 158.028
 
 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.