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ASINEX-ZINC02431630

 MMsINC code: MMs00271183
Type: Neutral
Formula: C12H10N4O2S2
SMILES:   s1c2c(nc1SC=1C(=O)NC(=O)N(C)C=1N)cccc2
InChI:   InChI=1/C12H10N4O2S2/c1-16-9(13)8(10(17)15-11(16)18)20-12-14-6-4-2-3-5-7(6)19-12/h2-5H,13H2,1H3,(H,15,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.37 g/mol  logS: -4.52132  SlogP: 1.6978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822531  Sterimol/B1: 2.19018  Sterimol/B2: 3.85627  Sterimol/B3: 4.13204
  Sterimol/B4: 5.26117  Sterimol/L: 15.0126 
 
 Surface and Volume Properties
  Accessible surface: 483.058  Positive charged surface: 268.045  Negative charged surface: 215.013  Volume: 249.625
  Hydrophobic surface: 298.046  Hydrophilic surface: 185.012
 
 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.