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ASINEX-ZINC03833298

 MMsINC code: MMs00290425
Type: Neutral
Formula: C12H9FN2O4S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChI:   InChI=1/C12H9FN2O4S/c13-9-1-7-12(8-2-9)20(18,19)14-10-3-5-11(6-4-10)15(16)17/h1-8,14H

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Potential Energy
Epot(MMFF94)=52.3983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.278 g/mol  logS: -4.13193  SlogP: 2.5347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214545  Sterimol/B1: 2.43205  Sterimol/B2: 4.0186  Sterimol/B3: 5.30265
  Sterimol/B4: 5.4832  Sterimol/L: 12.3726 
 
 Surface and Volume Properties
  Accessible surface: 459.949  Positive charged surface: 183.331  Negative charged surface: 276.619  Volume: 233.875
  Hydrophobic surface: 297.223  Hydrophilic surface: 162.726
 
 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.