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ASINEX-ZINC03833529

 MMsINC code: MMs00290436
Type: Neutral
Formula: C13H11FN2O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1[N+](=O)[O-])C)c1ccc(F)cc1
InChI:   InChI=1/C13H11FN2O4S/c1-9-2-7-12(13(8-9)16(17)18)15-21(19,20)11-5-3-10(14)4-6-11/h2-8,15H,1H3

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Potential Energy
Epot(MMFF94)=61.8457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.305 g/mol  logS: -4.60585  SlogP: 2.84312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243459  Sterimol/B1: 3.29299  Sterimol/B2: 3.9486  Sterimol/B3: 4.99766
  Sterimol/B4: 6.37864  Sterimol/L: 12.4888 
 
 Surface and Volume Properties
  Accessible surface: 475.775  Positive charged surface: 201.243  Negative charged surface: 274.532  Volume: 249.625
  Hydrophobic surface: 333.933  Hydrophilic surface: 141.842
 
 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.