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COMGENEX-ZINC04606400

 MMsINC code: MMs01151465
Type: Neutral
Formula: C17H19Cl2N3O2S
SMILES:   Clc1cc(ccc1Cl)C(=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)12-5-6-13(18)14(19)8-12/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=79.0928 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: 0.0622206  Sterimol/B1: 2.38988  Sterimol/B2: 3.14865  Sterimol/B3: 4.07051
  Sterimol/B4: 11.1839  Sterimol/L: 16.4728 
 
 Surface and Volume Properties
  Accessible surface: 644.379  Positive charged surface: 338.567  Negative charged surface: 305.812  Volume: 349.625
  Hydrophobic surface: 540.636  Hydrophilic surface: 103.743
 
 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.