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CHEMDIV-ZINC06798836

 MMsINC code: MMs01027202
Type: Neutral
Formula: C22H23ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NC2CCCCC2)cc(cc3)C)cc1
InChI:   InChI=1/C22H23ClN2OS/c1-14-7-12-18-19(13-14)25-20(22(26)24-16-5-3-2-4-6-16)21(18)27-17-10-8-15(23)9-11-17/h7-13,16,25H,2-6H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.958 g/mol  logS: -7.49844  SlogP: 6.34342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795632  Sterimol/B1: 2.2631  Sterimol/B2: 3.73611  Sterimol/B3: 5.10236
  Sterimol/B4: 11.1381  Sterimol/L: 16.6215 
 
 Surface and Volume Properties
  Accessible surface: 673.637  Positive charged surface: 380.186  Negative charged surface: 290.947  Volume: 375.25
  Hydrophobic surface: 627.247  Hydrophilic surface: 46.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.