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ENAMINE-ZINC03346635

 MMsINC code: MMs01386757
Type: Neutral
Formula: C20H22ClN3OS2
SMILES:   Clc1ccc(CC)c(NC(=O)CCCSc2ncnc3sccc23)c1CC
InChI:   InChI=1/C20H22ClN3OS2/c1-3-13-7-8-16(21)14(4-2)18(13)24-17(25)6-5-10-26-19-15-9-11-27-20(15)23-12-22-19/h7-9,11-12H,3-6,10H2,1-2H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=82.8884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.001 g/mol  logS: -8.05112  SlogP: 5.98044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723084  Sterimol/B1: 2.501  Sterimol/B2: 3.56282  Sterimol/B3: 5.68887
  Sterimol/B4: 8.2029  Sterimol/L: 19.9264 
 
 Surface and Volume Properties
  Accessible surface: 673.888  Positive charged surface: 370.269  Negative charged surface: 298.312  Volume: 384.75
  Hydrophobic surface: 514.152  Hydrophilic surface: 159.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.