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OTAVA-ZINC01290796

 MMsINC code: MMs02560340
Type: Neutral
Formula: C18H14N4OS3
SMILES:   s1c2ncnc(SCC(=O)Nc3scc(n3)C)c2cc1-c1ccccc1
InChI:   InChI=1/C18H14N4OS3/c1-11-8-25-18(21-11)22-15(23)9-24-16-13-7-14(12-5-3-2-4-6-12)26-17(13)20-10-19-16/h2-8,10H,9H2,1H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.535 g/mol  logS: -8.0617  SlogP: 4.85402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00262638  Sterimol/B1: 2.37512  Sterimol/B2: 2.51218  Sterimol/B3: 4.50253
  Sterimol/B4: 7.40983  Sterimol/L: 21.0216 
 
 Surface and Volume Properties
  Accessible surface: 651.696  Positive charged surface: 340.921  Negative charged surface: 305.306  Volume: 346.625
  Hydrophobic surface: 477.402  Hydrophilic surface: 174.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.