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ENAMINE-ZINC03375083

 MMsINC code: MMs01403862
Type: Neutral
Formula: C13H8ClF3N2O4S
SMILES:   Clc1ccc(NS(=O)(=O)c2cc(ccc2)C(F)(F)F)cc1[N+](=O)[O-]
InChI:   InChI=1/C13H8ClF3N2O4S/c14-11-5-4-9(7-12(11)19(20)21)18-24(22,23)10-3-1-2-8(6-10)13(15,16)17/h1-7,18H

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Potential Energy
Epot(MMFF94)=74.6759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.73 g/mol  logS: -5.62779  SlogP: 4.3793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223768  Sterimol/B1: 2.49467  Sterimol/B2: 4.53428  Sterimol/B3: 5.16309
  Sterimol/B4: 5.85675  Sterimol/L: 13.808 
 
 Surface and Volume Properties
  Accessible surface: 515.255  Positive charged surface: 145.399  Negative charged surface: 369.856  Volume: 271.625
  Hydrophobic surface: 262.569  Hydrophilic surface: 252.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.