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ASINEX-ZINC00051639

 MMsINC code: MMs00065274
Type: Neutral
Formula: C14H11ClN4OS
SMILES:   Clc1ccc(nc1)NC(=O)CSc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H11ClN4OS/c15-9-5-6-12(16-7-9)19-13(20)8-21-14-17-10-3-1-2-4-11(10)18-14/h1-7H,8H2,(H,17,18)(H,16,19,20)

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Potential Energy
Epot(MMFF94)=47.3829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.788 g/mol  logS: -5.21156  SlogP: 3.3421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00240828  Sterimol/B1: 2.22878  Sterimol/B2: 2.52084  Sterimol/B3: 3.9296
  Sterimol/B4: 4.113  Sterimol/L: 19.6633 
 
 Surface and Volume Properties
  Accessible surface: 554.256  Positive charged surface: 292.727  Negative charged surface: 261.529  Volume: 272.75
  Hydrophobic surface: 402.205  Hydrophilic surface: 152.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.