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ASINEX-ZINC04248194

 MMsINC code: MMs00321659
Type: Neutral
Formula: C15H14N2O2S
SMILES:   s1cccc1C1=NN(C(=O)C)C(C1)c1cc(O)ccc1
InChI:   InChI=1/C15H14N2O2S/c1-10(18)17-14(11-4-2-5-12(19)8-11)9-13(16-17)15-6-3-7-20-15/h2-8,14,19H,9H2,1H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -3.2138  SlogP: 3.2468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1259  Sterimol/B1: 2.39452  Sterimol/B2: 3.70238  Sterimol/B3: 4.39415
  Sterimol/B4: 8.21975  Sterimol/L: 14.6698 
 
 Surface and Volume Properties
  Accessible surface: 512.682  Positive charged surface: 275.609  Negative charged surface: 237.073  Volume: 266.5
  Hydrophobic surface: 419.352  Hydrophilic surface: 93.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.