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APOLLO-ZINC00164835

 MMsINC code: MMs00047571
Type: Neutral
Formula: C13H9F3N2O2S
SMILES:   S(c1ccccc1N)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C13H9F3N2O2S/c14-13(15,16)8-5-6-12(10(7-8)18(19)20)21-11-4-2-1-3-9(11)17/h1-7H,17H2

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Potential Energy
Epot(MMFF94)=104.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.287 g/mol  logS: -5.7978  SlogP: 4.6585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149566  Sterimol/B1: 3.65158  Sterimol/B2: 3.72368  Sterimol/B3: 4.44672
  Sterimol/B4: 6.28443  Sterimol/L: 12.9536 
 
 Surface and Volume Properties
  Accessible surface: 474.254  Positive charged surface: 177.786  Negative charged surface: 296.468  Volume: 244.75
  Hydrophobic surface: 231.985  Hydrophilic surface: 242.269
 
 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.