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ENAMINE-ZINC03506343

 MMsINC code: MMs01479937
Type: Neutral
Formula: C13H7ClN2O2S
SMILES:   Clc1ccccc1Sc1ccc([N+](=O)[O-])cc1C#N
InChI:   InChI=1/C13H7ClN2O2S/c14-11-3-1-2-4-13(11)19-12-6-5-10(16(17)18)7-9(12)8-15/h1-7H

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Potential Energy
Epot(MMFF94)=72.7563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.73 g/mol  logS: -6.10559  SlogP: 4.27108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151559  Sterimol/B1: 2.47465  Sterimol/B2: 2.88044  Sterimol/B3: 5.86177
  Sterimol/B4: 6.16199  Sterimol/L: 13.7582 
 
 Surface and Volume Properties
  Accessible surface: 463.923  Positive charged surface: 156.435  Negative charged surface: 307.489  Volume: 243.375
  Hydrophobic surface: 296.961  Hydrophilic surface: 166.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.