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CHEMDIV-ZINC06769892

 MMsINC code: MMs01018749
Type: Neutral
Formula: C22H21ClN2O2S
SMILES:   Clc1ccc(cc1)CNC(=O)c1sc(N2CCOCC2)c(c1)-c1ccccc1
InChI:   InChI=1/C22H21ClN2O2S/c23-18-8-6-16(7-9-18)15-24-21(26)20-14-19(17-4-2-1-3-5-17)22(28-20)25-10-12-27-13-11-25/h1-9,14H,10-13,15H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.941 g/mol  logS: -6.7964  SlogP: 5.1015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552025  Sterimol/B1: 2.72293  Sterimol/B2: 3.32348  Sterimol/B3: 3.94117
  Sterimol/B4: 8.57075  Sterimol/L: 18.9517 
 
 Surface and Volume Properties
  Accessible surface: 670.563  Positive charged surface: 385.724  Negative charged surface: 284.839  Volume: 379.875
  Hydrophobic surface: 597.582  Hydrophilic surface: 72.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.