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ENAMINE-ZINC03496562

 MMsINC code: MMs01474061
Type: Neutral
Formula: C15H14N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC(=O)Nc1ccc(cc1)CC)=O
InChI:   InChI=1/C15H14N2O5S/c1-2-10-3-5-11(6-4-10)16-13(18)9-22-15(19)12-7-8-14(23-12)17(20)21/h3-8H,2,9H2,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=78.8114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.352 g/mol  logS: -5.66034  SlogP: 3.01417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167684  Sterimol/B1: 2.37392  Sterimol/B2: 3.70441  Sterimol/B3: 4.47591
  Sterimol/B4: 5.22013  Sterimol/L: 19.6209 
 
 Surface and Volume Properties
  Accessible surface: 583.916  Positive charged surface: 289.485  Negative charged surface: 294.431  Volume: 289.25
  Hydrophobic surface: 389.032  Hydrophilic surface: 194.884
 
 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.