logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC03587425

 MMsINC code: MMs00911033
Type: Neutral
Formula: C22H25ClN2O2S
SMILES:   Clc1ccc(Sc2ccc(cc2NC(=O)C)C(=O)N2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C22H25ClN2O2S/c1-14-10-15(2)13-25(12-14)22(27)17-4-9-21(20(11-17)24-16(3)26)28-19-7-5-18(23)6-8-19/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,24,26)/t14-,15+

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=114.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.973 g/mol  logS: -6.37171  SlogP: 5.5677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940811  Sterimol/B1: 2.33627  Sterimol/B2: 5.24372  Sterimol/B3: 5.56129
  Sterimol/B4: 10.0995  Sterimol/L: 15.3036 
 
 Surface and Volume Properties
  Accessible surface: 698.46  Positive charged surface: 401.477  Negative charged surface: 296.983  Volume: 391.625
  Hydrophobic surface: 552.597  Hydrophilic surface: 145.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.