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PUBCHEM-ZINC06468875

 MMsINC code: MMs03750467
Type: Neutral
Formula: C13H11N3O4S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)\C=C\c1ccc(OC)cc1
InChI:   InChI=1/C13H11N3O4S/c1-20-10-5-2-9(3-6-10)4-7-11(17)15-13-14-8-12(21-13)16(18)19/h2-8H,1H3,(H,14,15,17)/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.314 g/mol  logS: -4.48393  SlogP: 2.7118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00212562  Sterimol/B1: 2.37445  Sterimol/B2: 2.37467  Sterimol/B3: 2.6158
  Sterimol/B4: 5.65971  Sterimol/L: 19.552 
 
 Surface and Volume Properties
  Accessible surface: 537.254  Positive charged surface: 282.074  Negative charged surface: 255.18  Volume: 261.5
  Hydrophobic surface: 368.171  Hydrophilic surface: 169.083
 
 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.