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ASINEX-ZINC00794833

 MMsINC code: MMs00166489
Type: Neutral
Formula: C18H13ClN4OS
SMILES:   Clc1ccccc1NC(=O)Cn1c2c(nc1-c1scnc1)cccc2
InChI:   InChI=1/C18H13ClN4OS/c19-12-5-1-2-6-13(12)21-17(24)10-23-15-8-4-3-7-14(15)22-18(23)16-9-20-11-25-16/h1-9,11H,10H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=83.8989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.848 g/mol  logS: -5.9534  SlogP: 4.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126331  Sterimol/B1: 2.9374  Sterimol/B2: 3.64913  Sterimol/B3: 5.22725
  Sterimol/B4: 9.97201  Sterimol/L: 14.3738 
 
 Surface and Volume Properties
  Accessible surface: 584.104  Positive charged surface: 319.171  Negative charged surface: 264.933  Volume: 322.5
  Hydrophobic surface: 490.233  Hydrophilic surface: 93.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.