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CHEMBRIDGE-ZINC02218580

 MMsINC code: MMs00704685
Type: Neutral
Formula: C20H18ClN3OS2
SMILES:   Clc1ccc(SCCNc2nc3CC(CC(=O)c3cn2)c2sccc2)cc1
InChI:   InChI=1/C20H18ClN3OS2/c21-14-3-5-15(6-4-14)26-9-7-22-20-23-12-16-17(24-20)10-13(11-18(16)25)19-2-1-8-27-19/h1-6,8,12-13H,7,9-11H2,(H,22,23,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=45.2219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.969 g/mol  logS: -6.27019  SlogP: 5.30837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150979  Sterimol/B1: 2.55462  Sterimol/B2: 2.99064  Sterimol/B3: 4.2572
  Sterimol/B4: 7.44003  Sterimol/L: 21.936 
 
 Surface and Volume Properties
  Accessible surface: 684.664  Positive charged surface: 363.528  Negative charged surface: 321.136  Volume: 368
  Hydrophobic surface: 554.66  Hydrophilic surface: 130.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.