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OTAVA-ZINC01290727

 MMsINC code: MMs02560337
Type: Neutral
Formula: C17H12N4OS3
SMILES:   s1c2ncnc(SCC(=O)Nc3sccn3)c2cc1-c1ccccc1
InChI:   InChI=1/C17H12N4OS3/c22-14(21-17-18-6-7-23-17)9-24-15-12-8-13(11-4-2-1-3-5-11)25-16(12)20-10-19-15/h1-8,10H,9H2,(H,18,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.508 g/mol  logS: -7.74831  SlogP: 4.5456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00171976  Sterimol/B1: 2.37377  Sterimol/B2: 2.37632  Sterimol/B3: 2.87993
  Sterimol/B4: 8.86121  Sterimol/L: 20.1051 
 
 Surface and Volume Properties
  Accessible surface: 617.536  Positive charged surface: 324.778  Negative charged surface: 286.868  Volume: 330
  Hydrophobic surface: 441.932  Hydrophilic surface: 175.604
 
 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.