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CHEMDIV-ZINC05036333

 MMsINC code: MMs00982133
Type: Neutral
Formula: C22H19ClN2O2S
SMILES:   Clc1ccc(cc1)Cn1c2c(scc2)cc1C(=O)NCc1ccccc1OC
InChI:   InChI=1/C22H19ClN2O2S/c1-27-20-5-3-2-4-16(20)13-24-22(26)19-12-21-18(10-11-28-21)25(19)14-15-6-8-17(23)9-7-15/h2-12H,13-14H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.925 g/mol  logS: -5.81086  SlogP: 5.8759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129956  Sterimol/B1: 2.24131  Sterimol/B2: 4.82662  Sterimol/B3: 6.20378
  Sterimol/B4: 7.93954  Sterimol/L: 16.1445 
 
 Surface and Volume Properties
  Accessible surface: 671.28  Positive charged surface: 346.545  Negative charged surface: 324.734  Volume: 379.875
  Hydrophobic surface: 626.224  Hydrophilic surface: 45.056
 
 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.