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ENAMINE-ZINC05600142

 MMsINC code: MMs01626034
Type: Neutral
Formula: C13H8F3N3O4S
SMILES:   S(Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H8F3N3O4S/c14-13(15,16)9-7-8(5-6-10(9)18(20)21)17-24-12-4-2-1-3-11(12)19(22)23/h1-7,17H

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Potential Energy
Epot(MMFF94)=142.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.284 g/mol  logS: -6.56444  SlogP: 4.9525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537816  Sterimol/B1: 2.67835  Sterimol/B2: 4.06339  Sterimol/B3: 4.34596
  Sterimol/B4: 4.75208  Sterimol/L: 15.5739 
 
 Surface and Volume Properties
  Accessible surface: 512.941  Positive charged surface: 163.827  Negative charged surface: 349.114  Volume: 264.625
  Hydrophobic surface: 272.992  Hydrophilic surface: 239.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.