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ENAMINE-ZINC03495113

 MMsINC code: MMs01473417
Type: Neutral
Formula: C14H11FN2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC(=O)Nc1cc(F)c(cc1)C)=O
InChI:   InChI=1/C14H11FN2O5S/c1-8-2-3-9(6-10(8)15)16-12(18)7-22-14(19)11-4-5-13(23-11)17(20)21/h2-6H,7H2,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=76.4543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.315 g/mol  logS: -5.12665  SlogP: 2.89932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129616  Sterimol/B1: 2.62564  Sterimol/B2: 2.75417  Sterimol/B3: 3.83402
  Sterimol/B4: 5.82403  Sterimol/L: 18.4425 
 
 Surface and Volume Properties
  Accessible surface: 565.724  Positive charged surface: 254.873  Negative charged surface: 310.851  Volume: 274.5
  Hydrophobic surface: 393.622  Hydrophilic surface: 172.102
 
 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.