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ENAMINE-ZINC03069526

 MMsINC code: MMs01289550
Type: Neutral
Formula: C13H9F3N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H9F3N2O4S/c14-13(15,16)11-3-1-2-4-12(11)17-23(21,22)10-7-5-9(6-8-10)18(19)20/h1-8,17H

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Potential Energy
Epot(MMFF94)=69.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.285 g/mol  logS: -4.8935  SlogP: 3.7259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28794  Sterimol/B1: 2.41355  Sterimol/B2: 3.94215  Sterimol/B3: 5.24336
  Sterimol/B4: 6.71574  Sterimol/L: 12.0358 
 
 Surface and Volume Properties
  Accessible surface: 478.132  Positive charged surface: 157.719  Negative charged surface: 320.413  Volume: 257
  Hydrophobic surface: 240.979  Hydrophilic surface: 237.153
 
 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.