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PUBCHEM-ZINC02103441

 MMsINC code: MMs02872771
Type: Neutral
Formula: C21H23ClN2OS2
SMILES:   Clc1ccc(SC)cc1C(=O)Nc1sc2CC(CCc2c1C#N)C(C)(C)C
InChI:   InChI=1/C21H23ClN2OS2/c1-21(2,3)12-5-7-14-16(11-23)20(27-18(14)9-12)24-19(25)15-10-13(26-4)6-8-17(15)22/h6,8,10,12H,5,7,9H2,1-4H3,(H,24,25)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.013 g/mol  logS: -8.57619  SlogP: 6.39832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208872  Sterimol/B1: 2.90772  Sterimol/B2: 3.98329  Sterimol/B3: 4.95039
  Sterimol/B4: 6.38419  Sterimol/L: 20.1413 
 
 Surface and Volume Properties
  Accessible surface: 665.053  Positive charged surface: 345.355  Negative charged surface: 319.698  Volume: 387
  Hydrophobic surface: 480.021  Hydrophilic surface: 185.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.