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CHEMBRIDGE-ZINC05008586

 MMsINC code: MMs00825379
Type: Neutral
Formula: C12H10N2O5S2
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])c(O)c(OC)c2)\C(=O)N(C)C1=S
InChI:   InChI=1/C12H10N2O5S2/c1-13-11(16)9(21-12(13)20)5-6-3-7(14(17)18)10(15)8(4-6)19-2/h3-5,15H,1-2H3/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.353 g/mol  logS: -4.71661  SlogP: 2.14  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867336  Sterimol/B1: 2.30832  Sterimol/B2: 4.6446  Sterimol/B3: 4.943
  Sterimol/B4: 5.14064  Sterimol/L: 15.2063 
 
 Surface and Volume Properties
  Accessible surface: 500.536  Positive charged surface: 252.378  Negative charged surface: 248.158  Volume: 259
  Hydrophobic surface: 236.938  Hydrophilic surface: 263.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.