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CHEMBRIDGE-ZINC02223959

 MMsINC code: MMs00704816
Type: Neutral
Formula: C13H12ClN3OS
SMILES:   Clc1cc(NC(=S)Nc2cccnc2)c(OC)cc1
InChI:   InChI=1/C13H12ClN3OS/c1-18-12-5-4-9(14)7-11(12)17-13(19)16-10-3-2-6-15-8-10/h2-8H,1H3,(H2,16,17,19)

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Potential Energy
Epot(MMFF94)=134.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.778 g/mol  logS: -3.99522  SlogP: 3.5525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616648  Sterimol/B1: 2.56708  Sterimol/B2: 3.12072  Sterimol/B3: 3.79909
  Sterimol/B4: 8.48861  Sterimol/L: 14.1994 
 
 Surface and Volume Properties
  Accessible surface: 504.072  Positive charged surface: 301.445  Negative charged surface: 202.626  Volume: 258.75
  Hydrophobic surface: 399.963  Hydrophilic surface: 104.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.