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OTAVA-ZINC00924429

 MMsINC code: MMs02556213
Type: Neutral
Formula: C18H14N4OS3
SMILES:   s1cc(nc1NC(=O)CSc1ncnc2scc(c12)-c1ccccc1)C
InChI:   InChI=1/C18H14N4OS3/c1-11-7-26-18(21-11)22-14(23)9-25-17-15-13(12-5-3-2-4-6-12)8-24-16(15)19-10-20-17/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)=102.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.535 g/mol  logS: -8.0929  SlogP: 4.85402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228496  Sterimol/B1: 2.87865  Sterimol/B2: 3.3403  Sterimol/B3: 6.21514
  Sterimol/B4: 6.23389  Sterimol/L: 18.1077 
 
 Surface and Volume Properties
  Accessible surface: 618.75  Positive charged surface: 345.735  Negative charged surface: 268.108  Volume: 341.125
  Hydrophobic surface: 473.218  Hydrophilic surface: 145.532
 
 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.