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ASINEX-ZINC01081035

 MMsINC code: MMs00228538
Type: Neutral
Formula: C22H19ClN2O2S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCC2)c1C(=O)Nc1ccccc1C
InChI:   InChI=1/C22H19ClN2O2S/c1-13-7-2-5-11-17(13)24-21(27)19-15-9-6-12-18(15)28-22(19)25-20(26)14-8-3-4-10-16(14)23/h2-5,7-8,10-11H,6,9,12H2,1H3,(H,24,27)(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.925 g/mol  logS: -6.75822  SlogP: 5.70316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912259  Sterimol/B1: 2.34449  Sterimol/B2: 5.00081  Sterimol/B3: 5.77843
  Sterimol/B4: 9.24939  Sterimol/L: 14.9316 
 
 Surface and Volume Properties
  Accessible surface: 656.832  Positive charged surface: 356.886  Negative charged surface: 299.946  Volume: 371
  Hydrophobic surface: 605.436  Hydrophilic surface: 51.396
 
 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.