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ENAMINE-ZINC03551672

 MMsINC code: MMs01503841
Type: Neutral
Formula: C12H9FN2O3S
SMILES:   s1c(ccc1[N+](=O)[O-])C(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C12H9FN2O3S/c13-9-3-1-8(2-4-9)7-14-12(16)10-5-6-11(19-10)15(17)18/h1-6H,7H2,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.279 g/mol  logS: -4.50205  SlogP: 2.9918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068745  Sterimol/B1: 2.42181  Sterimol/B2: 4.28585  Sterimol/B3: 4.81783
  Sterimol/B4: 5.18761  Sterimol/L: 15.2825 
 
 Surface and Volume Properties
  Accessible surface: 480.248  Positive charged surface: 193.763  Negative charged surface: 286.485  Volume: 230.875
  Hydrophobic surface: 343.455  Hydrophilic surface: 136.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.