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COMGENEX-ZINC04763744

 MMsINC code: MMs01158881
Type: Neutral
Formula: C20H23ClN2O2S2
SMILES:   Clc1ccccc1C(=O)N1C(SCC1C(=O)NC(C(C)C)C)c1sccc1
InChI:   InChI=1/C20H23ClN2O2S2/c1-12(2)13(3)22-18(24)16-11-27-20(17-9-6-10-26-17)23(16)19(25)14-7-4-5-8-15(14)21/h4-10,12-13,16,20H,11H2,1-3H3,(H,22,24)/t13-,16+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=182.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.001 g/mol  logS: -5.98586  SlogP: 4.9141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873861  Sterimol/B1: 3.50953  Sterimol/B2: 5.08307  Sterimol/B3: 5.12272
  Sterimol/B4: 5.87771  Sterimol/L: 15.8645 
 
 Surface and Volume Properties
  Accessible surface: 634.518  Positive charged surface: 338.896  Negative charged surface: 295.622  Volume: 378.125
  Hydrophobic surface: 514.069  Hydrophilic surface: 120.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.