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CHEMBLOCK-ZINC01426580

 MMsINC code: MMs00521229
Type: Neutral
Formula: C13H9ClN2OS
SMILES:   Clc1ccc(cc1)Cc1onc(n1)-c1sccc1
InChI:   InChI=1/C13H9ClN2OS/c14-10-5-3-9(4-6-10)8-12-15-13(16-17-12)11-2-1-7-18-11/h1-7H,8H2

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Potential Energy
Epot(MMFF94)=61.0781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.747 g/mol  logS: -5.3435  SlogP: 4.04227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903112  Sterimol/B1: 3.13269  Sterimol/B2: 3.87996  Sterimol/B3: 4.16302
  Sterimol/B4: 4.55956  Sterimol/L: 15.0347 
 
 Surface and Volume Properties
  Accessible surface: 485.913  Positive charged surface: 203.316  Negative charged surface: 282.597  Volume: 240.25
  Hydrophobic surface: 438  Hydrophilic surface: 47.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.