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PUBCHEM-ZINC06075592

 MMsINC code: MMs03528321
Type: Neutral
Formula: C19H20N2O5S
SMILES:   s1c(C)c(C)c(C(OC(C)C)=O)c1NC(=O)\C=C/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H20N2O5S/c1-11(2)26-19(23)17-12(3)13(4)27-18(17)20-16(22)10-7-14-5-8-15(9-6-14)21(24)25/h5-11H,1-4H3,(H,20,22)/b10-7-

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Potential Energy
Epot(MMFF94)=120.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -6.12594  SlogP: 4.49024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041371  Sterimol/B1: 3.32565  Sterimol/B2: 3.36471  Sterimol/B3: 3.59027
  Sterimol/B4: 8.48922  Sterimol/L: 17.7864 
 
 Surface and Volume Properties
  Accessible surface: 646.573  Positive charged surface: 335.729  Negative charged surface: 310.844  Volume: 356.875
  Hydrophobic surface: 479.321  Hydrophilic surface: 167.252
 
 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.