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PUBCHEM-ZINC03194678

 MMsINC code: MMs03006956
Type: Neutral
Formula: C13H12N2O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)\C=C\C)C(OC)=O
InChI:   InChI=1/C13H12N2O3S/c1-3-4-11(16)15-13-14-9-6-5-8(12(17)18-2)7-10(9)19-13/h3-7H,1-2H3,(H,14,15,16)/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.316 g/mol  logS: -4.08218  SlogP: 2.5975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0043049  Sterimol/B1: 2.37485  Sterimol/B2: 2.37583  Sterimol/B3: 3.22872
  Sterimol/B4: 5.02248  Sterimol/L: 18.3503 
 
 Surface and Volume Properties
  Accessible surface: 519.443  Positive charged surface: 313.234  Negative charged surface: 206.209  Volume: 249.125
  Hydrophobic surface: 381.049  Hydrophilic surface: 138.394
 
 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.