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CHEMBRIDGE-ZINC00272697

 MMsINC code: MMs00599647
Type: Neutral
Formula: C13H8ClN3OS
SMILES:   Clc1cc(\C=N\c2c3nsnc3ccc2)c(O)cc1
InChI:   InChI=1/C13H8ClN3OS/c14-9-4-5-12(18)8(6-9)7-15-10-2-1-3-11-13(10)17-19-16-11/h1-7,18H/b15-7+

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Potential Energy
Epot(MMFF94)=84.5121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.746 g/mol  logS: -4.19171  SlogP: 3.8009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502658  Sterimol/B1: 2.3718  Sterimol/B2: 2.58126  Sterimol/B3: 4.22922
  Sterimol/B4: 6.39635  Sterimol/L: 14.3984 
 
 Surface and Volume Properties
  Accessible surface: 476.74  Positive charged surface: 259.222  Negative charged surface: 217.518  Volume: 242.875
  Hydrophobic surface: 311.19  Hydrophilic surface: 165.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.