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PUBCHEM-ZINC05714273

 MMsINC code: MMs03356205
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8365 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: 0.0232608  Sterimol/B1: 2.552  Sterimol/B2: 3.40688  Sterimol/B3: 3.60392
  Sterimol/B4: 6.01055  Sterimol/L: 17.254 
 
 Surface and Volume Properties
  Accessible surface: 508.698  Positive charged surface: 229.357  Negative charged surface: 279.341  Volume: 251.125
  Hydrophobic surface: 293.229  Hydrophilic surface: 215.469
 
 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.