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COMGENEX-ZINC04374754

 MMsINC code: MMs01133696
Type: Neutral
Formula: C17H19Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1C(=O)N(CCCC)CC(=O)Nc1sc(cn1)C
InChI:   InChI=1/C17H19Cl2N3O2S/c1-3-4-7-22(10-15(23)21-17-20-9-11(2)25-17)16(24)13-6-5-12(18)8-14(13)19/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=71.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.33 g/mol  logS: -5.71899  SlogP: 4.63932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912687  Sterimol/B1: 2.22396  Sterimol/B2: 3.45751  Sterimol/B3: 5.57198
  Sterimol/B4: 8.94066  Sterimol/L: 17.9145 
 
 Surface and Volume Properties
  Accessible surface: 651.021  Positive charged surface: 344.144  Negative charged surface: 306.876  Volume: 350.25
  Hydrophobic surface: 543.274  Hydrophilic surface: 107.747
 
 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.