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PUBCHEM-ZINC05793636

 MMsINC code: MMs03388683
Type: Neutral
Formula: C20H22N2S3
SMILES:   s1c(SCc2cc(ccc2C)C)nnc1SCc1cc(ccc1C)C
InChI:   InChI=1/C20H22N2S3/c1-13-5-7-15(3)17(9-13)11-23-19-21-22-20(25-19)24-12-18-10-14(2)6-8-16(18)4/h5-10H,11-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.608 g/mol  logS: -9.39911  SlogP: 6.88918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125698  Sterimol/B1: 2.25693  Sterimol/B2: 2.50763  Sterimol/B3: 4.61391
  Sterimol/B4: 7.2634  Sterimol/L: 21.0325 
 
 Surface and Volume Properties
  Accessible surface: 686.085  Positive charged surface: 359.436  Negative charged surface: 326.649  Volume: 373.75
  Hydrophobic surface: 574.571  Hydrophilic surface: 111.514
 
 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.