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MAYBRIDGE-ZINC00169805

 MMsINC code: MMs02145772
Type: Neutral
Formula: C12H9N3O4S
SMILES:   s1ccc(N2C=C(C#N)C(=O)N(C)C2=O)c1C(OC)=O
InChI:   InChI=1/C12H9N3O4S/c1-14-10(16)7(5-13)6-15(12(14)18)8-3-4-20-9(8)11(17)19-2/h3-4,6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.287 g/mol  logS: -2.60029  SlogP: 1.34058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330622  Sterimol/B1: 2.0828  Sterimol/B2: 3.76578  Sterimol/B3: 6.53092
  Sterimol/B4: 7.92071  Sterimol/L: 11.7419 
 
 Surface and Volume Properties
  Accessible surface: 487.51  Positive charged surface: 281.843  Negative charged surface: 205.667  Volume: 242
  Hydrophobic surface: 323.012  Hydrophilic surface: 164.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.