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ENAMINE-ZINC03331968

 MMsINC code: MMs01377313
Type: Neutral
Formula: C14H8F6N2O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H8F6N2O4S/c15-13(16,17)8-1-6-11(14(18,19)20)12(7-8)21-27(25,26)10-4-2-9(3-5-10)22(23)24/h1-7,21H

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Potential Energy
Epot(MMFF94)=84.5509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.282 g/mol  logS: -5.95005  SlogP: 5.0562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283601  Sterimol/B1: 3.88788  Sterimol/B2: 4.55172  Sterimol/B3: 4.95645
  Sterimol/B4: 5.57565  Sterimol/L: 12.7903 
 
 Surface and Volume Properties
  Accessible surface: 519.557  Positive charged surface: 123.929  Negative charged surface: 395.628  Volume: 283.125
  Hydrophobic surface: 182.483  Hydrophilic surface: 337.074
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.