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CHEMBRIDGE-ZINC01070493

 MMsINC code: MMs00658066
Type: Neutral
Formula: C14H11ClN4OS
SMILES:   Clc1c2n(nc1C(=O)Nc1ccccc1SC)C=CC=N2
InChI:   InChI=1/C14H11ClN4OS/c1-21-10-6-3-2-5-9(10)17-14(20)12-11(15)13-16-7-4-8-19(13)18-12/h2-8H,1H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=93.6112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.788 g/mol  logS: -4.48304  SlogP: 3.6973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013039  Sterimol/B1: 2.55703  Sterimol/B2: 2.7171  Sterimol/B3: 2.93
  Sterimol/B4: 7.95308  Sterimol/L: 15.8768 
 
 Surface and Volume Properties
  Accessible surface: 529.345  Positive charged surface: 254.666  Negative charged surface: 274.678  Volume: 273.625
  Hydrophobic surface: 402.849  Hydrophilic surface: 126.496
 
 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.