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ENAMINE-ZINC03495111

 MMsINC code: MMs01473415
Type: Neutral
Formula: C14H11FN2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC(=O)Nc1cc(F)ccc1C)=O
InChI:   InChI=1/C14H11FN2O5S/c1-8-2-3-9(15)6-10(8)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)=79.6211 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: 0.013277  Sterimol/B1: 2.22951  Sterimol/B2: 2.43283  Sterimol/B3: 3.36194
  Sterimol/B4: 6.90902  Sterimol/L: 17.8605 
 
 Surface and Volume Properties
  Accessible surface: 555.917  Positive charged surface: 243.046  Negative charged surface: 312.871  Volume: 273.875
  Hydrophobic surface: 395.324  Hydrophilic surface: 160.593
 
 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.