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PUBCHEM-ZINC06379862

 MMsINC code: MMs03693224
Type: Neutral
Formula: C18H16N2O5S
SMILES:   S(C)c1ccccc1NC(=O)COC(=O)\C=C/c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H16N2O5S/c1-26-16-9-5-3-7-14(16)19-17(21)12-25-18(22)11-10-13-6-2-4-8-15(13)20(23)24/h2-11H,12H2,1H3,(H,19,21)/b11-10-

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Potential Energy
Epot(MMFF94)=133.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.401 g/mol  logS: -6.08049  SlogP: 3.5118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453906  Sterimol/B1: 2.52581  Sterimol/B2: 3.21688  Sterimol/B3: 5.14234
  Sterimol/B4: 7.41213  Sterimol/L: 18.0853 
 
 Surface and Volume Properties
  Accessible surface: 621.3  Positive charged surface: 317.834  Negative charged surface: 303.466  Volume: 328.25
  Hydrophobic surface: 453.674  Hydrophilic surface: 167.626
 
 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.