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COMGENEX-ZINC05097196

 MMsINC code: MMs01174977
Type: Neutral
Formula: C20H24ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)N(CC(=O)Nc1sc(C)c(n1)C)C1CCCCC1
InChI:   InChI=1/C20H24ClN3O2S/c1-13-14(2)27-20(22-13)23-18(25)12-24(17-6-4-3-5-7-17)19(26)15-8-10-16(21)11-9-15/h8-11,17H,3-7,12H2,1-2H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=283.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.95 g/mol  logS: -5.72503  SlogP: 4.82694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908123  Sterimol/B1: 2.17805  Sterimol/B2: 4.729  Sterimol/B3: 6.01266
  Sterimol/B4: 6.05445  Sterimol/L: 18.9764 
 
 Surface and Volume Properties
  Accessible surface: 651.362  Positive charged surface: 369.605  Negative charged surface: 281.757  Volume: 369.5
  Hydrophobic surface: 569.723  Hydrophilic surface: 81.639
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.