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


CHEMDIV-ZINC06798822

 MMsINC code: MMs01027187
Type: Neutral
Formula: C21H21ClN2O2S
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCC2OCCC2)cc(cc3)C)cc1
InChI:   InChI=1/C21H21ClN2O2S/c1-13-4-9-17-18(11-13)24-19(21(25)23-12-15-3-2-10-26-15)20(17)27-16-7-5-14(22)6-8-16/h4-9,11,15,24H,2-3,10,12H2,1H3,(H,23,25)/t15-/m0/s1

Download   format file 
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)=67.2575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.93 g/mol  logS: -6.72232  SlogP: 5.18972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688601  Sterimol/B1: 2.26542  Sterimol/B2: 4.09673  Sterimol/B3: 4.87135
  Sterimol/B4: 11.8584  Sterimol/L: 16.1067 
 
 Surface and Volume Properties
  Accessible surface: 679.376  Positive charged surface: 387.339  Negative charged surface: 289.534  Volume: 371.125
  Hydrophobic surface: 616.008  Hydrophilic surface: 63.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.