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ASINEX-ZINC00106526

 MMsINC code: MMs00076000
Type: Neutral
Formula: C13H9N3O2S2
SMILES:   s1cccc1C(=O)Nc1sc2cc(ccc2n1)C(=O)N
InChI:   InChI=1/C13H9N3O2S2/c14-11(17)7-3-4-8-10(6-7)20-13(15-8)16-12(18)9-2-1-5-19-9/h1-6H,(H2,14,17)(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.366 g/mol  logS: -4.70051  SlogP: 2.709  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.09844e-07  Sterimol/B1: 2.18521  Sterimol/B2: 2.1908  Sterimol/B3: 3.12792
  Sterimol/B4: 5.0557  Sterimol/L: 17.7646 
 
 Surface and Volume Properties
  Accessible surface: 497.633  Positive charged surface: 226  Negative charged surface: 271.632  Volume: 254.625
  Hydrophobic surface: 322.796  Hydrophilic surface: 174.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.