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CHEMBRIDGE-ZINC04857536

 MMsINC code: MMs00804001
Type: Neutral
Formula: C19H22ClN3O2S
SMILES:   Clc1ccc(N2CCN(CC2)C(=S)Nc2cc(OC)cc(OC)c2)cc1
InChI:   InChI=1/C19H22ClN3O2S/c1-24-17-11-15(12-18(13-17)25-2)21-19(26)23-9-7-22(8-10-23)16-5-3-14(20)4-6-16/h3-6,11-13H,7-10H2,1-2H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.923 g/mol  logS: -5.48142  SlogP: 3.8762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388179  Sterimol/B1: 2.38993  Sterimol/B2: 3.81602  Sterimol/B3: 4.47122
  Sterimol/B4: 7.02217  Sterimol/L: 20.0753 
 
 Surface and Volume Properties
  Accessible surface: 650.423  Positive charged surface: 423.317  Negative charged surface: 227.105  Volume: 358
  Hydrophobic surface: 560.029  Hydrophilic surface: 90.394
 
 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.