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ENAMINE-ZINC03463088

 MMsINC code: MMs01458229
Type: Neutral
Formula: C17H15FN2O5S
SMILES:   S(CCC(OCC(=O)Nc1cc([N+](=O)[O-])ccc1F)=O)c1ccccc1
InChI:   InChI=1/C17H15FN2O5S/c18-14-7-6-12(20(23)24)10-15(14)19-16(21)11-25-17(22)8-9-26-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=89.6905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.38 g/mol  logS: -5.77801  SlogP: 3.398  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00840388  Sterimol/B1: 2.58219  Sterimol/B2: 2.9095  Sterimol/B3: 3.80317
  Sterimol/B4: 5.60901  Sterimol/L: 21.1011 
 
 Surface and Volume Properties
  Accessible surface: 642.987  Positive charged surface: 312.862  Negative charged surface: 330.125  Volume: 320.625
  Hydrophobic surface: 440.46  Hydrophilic surface: 202.527
 
 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.