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CHEMDIV-ZINC05036306

 MMsINC code: MMs00982121
Type: Neutral
Formula: C22H17ClN2O2S
SMILES:   Clc1ccc(cc1)Cn1c2c(scc2)cc1C(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C22H17ClN2O2S/c1-14(26)16-4-8-18(9-5-16)24-22(27)20-12-21-19(10-11-28-21)25(20)13-15-2-6-17(23)7-3-15/h2-12H,13H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.909 g/mol  logS: -6.12871  SlogP: 6.1258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399903  Sterimol/B1: 3.28987  Sterimol/B2: 4.53142  Sterimol/B3: 5.31872
  Sterimol/B4: 7.58837  Sterimol/L: 17.3137 
 
 Surface and Volume Properties
  Accessible surface: 646.559  Positive charged surface: 285.456  Negative charged surface: 361.103  Volume: 370
  Hydrophobic surface: 565.548  Hydrophilic surface: 81.011
 
 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.