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ASINEX-ZINC00125229

 MMsINC code: MMs00079140
Type: Neutral
Formula: C13H7ClF3NO2S
SMILES:   Clc1ccc(Sc2ccc(cc2[N+](=O)[O-])C(F)(F)F)cc1
InChI:   InChI=1/C13H7ClF3NO2S/c14-9-2-4-10(5-3-9)21-12-6-1-8(13(15,16)17)7-11(12)18(19)20/h1-7H

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Potential Energy
Epot(MMFF94)=88.7189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.717 g/mol  logS: -6.81121  SlogP: 5.7297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970751  Sterimol/B1: 2.49002  Sterimol/B2: 4.83952  Sterimol/B3: 4.92288
  Sterimol/B4: 5.14036  Sterimol/L: 13.9974 
 
 Surface and Volume Properties
  Accessible surface: 491.751  Positive charged surface: 131.369  Negative charged surface: 360.382  Volume: 249.5
  Hydrophobic surface: 290.973  Hydrophilic surface: 200.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.