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OTAVA-ZINC01889709

 MMsINC code: MMs02564903
Type: Neutral
Formula: C19H18N2S3
SMILES:   S(c1ccc(cc1)C)c1nc(Sc2ccc(cc2)C)nc(SC)c1
InChI:   InChI=1/C19H18N2S3/c1-13-4-8-15(9-5-13)23-18-12-17(22-3)20-19(21-18)24-16-10-6-14(2)7-11-16/h4-12H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.565 g/mol  logS: -9.17176  SlogP: 6.11774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590573  Sterimol/B1: 2.07991  Sterimol/B2: 3.51016  Sterimol/B3: 3.85799
  Sterimol/B4: 8.01014  Sterimol/L: 17.2046 
 
 Surface and Volume Properties
  Accessible surface: 618.59  Positive charged surface: 324.066  Negative charged surface: 294.524  Volume: 348.5
  Hydrophobic surface: 480.874  Hydrophilic surface: 137.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.