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KEYORGANICS-ZINC01399491

 MMsINC code: MMs02105517
Type: Neutral
Formula: C14H9ClF3NO2S
SMILES:   Clc1ccccc1CSc1cc(ccc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C14H9ClF3NO2S/c15-11-4-2-1-3-9(11)8-22-13-7-10(14(16,17)18)5-6-12(13)19(20)21/h1-7H,8H2

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Potential Energy
Epot(MMFF94)=95.2162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.744 g/mol  logS: -6.75525  SlogP: 6.1372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812022  Sterimol/B1: 2.42089  Sterimol/B2: 4.58125  Sterimol/B3: 5.9004
  Sterimol/B4: 5.94595  Sterimol/L: 14.5465 
 
 Surface and Volume Properties
  Accessible surface: 516.932  Positive charged surface: 161.132  Negative charged surface: 355.8  Volume: 267.5
  Hydrophobic surface: 322.12  Hydrophilic surface: 194.812
 
 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.