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CHEMBRIDGE-ZINC02773624

 MMsINC code: MMs00716215
Type: Neutral
Formula: C23H23ClN2OS
SMILES:   Clc1c2c(sc1C(=O)N1CCN(CC1)C\C=C\c1ccccc1)cc(cc2)C
InChI:   InChI=1/C23H23ClN2OS/c1-17-9-10-19-20(16-17)28-22(21(19)24)23(27)26-14-12-25(13-15-26)11-5-8-18-6-3-2-4-7-18/h2-10,16H,11-15H2,1H3/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.969 g/mol  logS: -6.60703  SlogP: 5.33432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428105  Sterimol/B1: 2.54956  Sterimol/B2: 3.20055  Sterimol/B3: 4.37424
  Sterimol/B4: 6.50277  Sterimol/L: 22.0879 
 
 Surface and Volume Properties
  Accessible surface: 690.752  Positive charged surface: 396.548  Negative charged surface: 289.604  Volume: 391.75
  Hydrophobic surface: 647.44  Hydrophilic surface: 43.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00716216
CHEMBRIDGE-ZINC02773624