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PUBCHEM-ZINC05041509

 MMsINC code: MMs03191698
Type: Neutral
Formula: C14H11F3N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(F)(F)F)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C14H11F3N2O4S/c1-9-2-7-12(8-13(9)19(20)21)24(22,23)18-11-5-3-10(4-6-11)14(15,16)17/h2-8,18H,1H3

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Potential Energy
Epot(MMFF94)=77.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.312 g/mol  logS: -5.05397  SlogP: 4.03432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170288  Sterimol/B1: 2.39543  Sterimol/B2: 3.73606  Sterimol/B3: 4.43814
  Sterimol/B4: 7.74211  Sterimol/L: 14.4476 
 
 Surface and Volume Properties
  Accessible surface: 522.712  Positive charged surface: 187.785  Negative charged surface: 334.927  Volume: 274.375
  Hydrophobic surface: 265.655  Hydrophilic surface: 257.057
 
 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.