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COMGENEX-ZINC04763733

 MMsINC code: MMs01158878
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-/m1/s1

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Potential Energy
Epot(MMFF94)=207.667 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: 0.130191  Sterimol/B1: 3.11003  Sterimol/B2: 5.40913  Sterimol/B3: 6.10765
  Sterimol/B4: 6.25767  Sterimol/L: 16.6586 
 
 Surface and Volume Properties
  Accessible surface: 626.278  Positive charged surface: 348.25  Negative charged surface: 278.028  Volume: 381.25
  Hydrophobic surface: 507.936  Hydrophilic surface: 118.342
 
 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.