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OTAVA-ZINC00630511

 MMsINC code: MMs02555583
Type: Neutral
Formula: C17H13N3S3
SMILES:   s1cc(nc1C)CSc1ncnc2scc(c12)-c1ccccc1
InChI:   InChI=1/C17H13N3S3/c1-11-20-13(7-21-11)8-22-16-15-14(12-5-3-2-4-6-12)9-23-17(15)19-10-18-16/h2-7,9-10H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.51 g/mol  logS: -7.09445  SlogP: 5.68192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964708  Sterimol/B1: 2.43466  Sterimol/B2: 5.32405  Sterimol/B3: 5.6022
  Sterimol/B4: 6.64115  Sterimol/L: 15.1939 
 
 Surface and Volume Properties
  Accessible surface: 566.288  Positive charged surface: 298.808  Negative charged surface: 262.829  Volume: 312.875
  Hydrophobic surface: 475.184  Hydrophilic surface: 91.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.