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PUBCHEM-ZINC06058551

 MMsINC code: MMs03517358
Type: Neutral
Formula: C17H12N2O5S
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChI:   InChI=1/C17H12N2O5S/c20-14-7-3-11(4-8-14)9-15-16(21)18(17(22)25-15)10-12-1-5-13(6-2-12)19(23)24/h1-9,20H,10H2/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.358 g/mol  logS: -5.18085  SlogP: 3.8033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755375  Sterimol/B1: 3.53746  Sterimol/B2: 3.8292  Sterimol/B3: 4.44525
  Sterimol/B4: 5.81049  Sterimol/L: 17.6212 
 
 Surface and Volume Properties
  Accessible surface: 561.432  Positive charged surface: 252.552  Negative charged surface: 308.881  Volume: 300.875
  Hydrophobic surface: 324.282  Hydrophilic surface: 237.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.