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KEYORGANICS-ZINC01399501

 MMsINC code: MMs02105524
Type: Neutral
Formula: C14H9ClF3NO4S
SMILES:   Clc1ccccc1CS(=O)(=O)c1cc(ccc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C14H9ClF3NO4S/c15-11-4-2-1-3-9(11)8-24(22,23)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)=112.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.742 g/mol  logS: -5.87454  SlogP: 4.8188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400212  Sterimol/B1: 3.36163  Sterimol/B2: 3.41156  Sterimol/B3: 4.75191
  Sterimol/B4: 5.43724  Sterimol/L: 15.0247 
 
 Surface and Volume Properties
  Accessible surface: 512.174  Positive charged surface: 154.132  Negative charged surface: 358.042  Volume: 274.75
  Hydrophobic surface: 315.425  Hydrophilic surface: 196.749
 
 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.