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PUBCHEM-ZINC06505446

 MMsINC code: MMs03774557
Type: Neutral
Formula: C22H27ClN2O2S
SMILES:   Clc1cc(\C=C/2\S\C(=N\C3CCCCC3)\N(C\2=O)C2CCCCC2)c(O)cc1
InChI:   InChI=1/C22H27ClN2O2S/c23-16-11-12-19(26)15(13-16)14-20-21(27)25(18-9-5-2-6-10-18)22(28-20)24-17-7-3-1-4-8-17/h11-14,17-18,26H,1-10H2/b20-14+,24-22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.989 g/mol  logS: -6.39406  SlogP: 5.9833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1022  Sterimol/B1: 3.91077  Sterimol/B2: 4.13531  Sterimol/B3: 4.42399
  Sterimol/B4: 8.53237  Sterimol/L: 17.3589 
 
 Surface and Volume Properties
  Accessible surface: 680.391  Positive charged surface: 441.572  Negative charged surface: 238.819  Volume: 393.125
  Hydrophobic surface: 594.639  Hydrophilic surface: 85.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.