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KEYORGANICS-ZINC04105264

 MMsINC code: MMs02123075
Type: Neutral
Formula: C14H11F3N2O4S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(F)(F)F)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H11F3N2O4S/c15-14(16,17)11-7-5-10(6-8-11)9-18-24(22,23)13-4-2-1-3-12(13)19(20)21/h1-8,18H,9H2

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Potential Energy
Epot(MMFF94)=59.7116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.312 g/mol  logS: -4.83754  SlogP: 3.67  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889063  Sterimol/B1: 2.3046  Sterimol/B2: 3.88752  Sterimol/B3: 5.21142
  Sterimol/B4: 5.75898  Sterimol/L: 15.1105 
 
 Surface and Volume Properties
  Accessible surface: 522.389  Positive charged surface: 187.528  Negative charged surface: 334.861  Volume: 274.5
  Hydrophobic surface: 288.021  Hydrophilic surface: 234.368
 
 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.