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PUBCHEM-ZINC05714276

 MMsINC code: MMs03356206
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S1CCC(NC(=O)\C=C\c2cc([N+](=O)[O-])ccc2)C1=O
InChI:   InChI=1/C13H12N2O4S/c16-12(14-11-6-7-20-13(11)17)5-4-9-2-1-3-10(8-9)15(18)19/h1-5,8,11H,6-7H2,(H,14,16)/b5-4+/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -4.55686  SlogP: 1.7563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232834  Sterimol/B1: 2.55093  Sterimol/B2: 3.40583  Sterimol/B3: 3.60797
  Sterimol/B4: 6.01074  Sterimol/L: 17.254 
 
 Surface and Volume Properties
  Accessible surface: 508.694  Positive charged surface: 228.503  Negative charged surface: 280.191  Volume: 251.125
  Hydrophobic surface: 293.267  Hydrophilic surface: 215.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.