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CHEMBRIDGE-ZINC02136969

 MMsINC code: MMs00702980
Type: Neutral
Formula: C22H21ClN2O2S
SMILES:   Clc1c2c(sc1C(=O)Nc1ccccc1C(=O)NC1CCCCC1)cccc2
InChI:   InChI=1/C22H21ClN2O2S/c23-19-16-11-5-7-13-18(16)28-20(19)22(27)25-17-12-6-4-10-15(17)21(26)24-14-8-2-1-3-9-14/h4-7,10-14H,1-3,8-9H2,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.941 g/mol  logS: -7.35978  SlogP: 5.8695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393879  Sterimol/B1: 3.32185  Sterimol/B2: 3.38503  Sterimol/B3: 3.57599
  Sterimol/B4: 9.62635  Sterimol/L: 17.448 
 
 Surface and Volume Properties
  Accessible surface: 674.287  Positive charged surface: 378.815  Negative charged surface: 289.776  Volume: 375.375
  Hydrophobic surface: 626.109  Hydrophilic surface: 48.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.