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


CHEMDIV-ZINC06768661

 MMsINC code: MMs01018063
Type: Neutral
Formula: C21H22ClN3OS
SMILES:   Clc1ccccc1NC(=O)NC(C)c1c2CCCCc2sc1-n1cccc1
InChI:   InChI=1/C21H22ClN3OS/c1-14(23-21(26)24-17-10-4-3-9-16(17)22)19-15-8-2-5-11-18(15)27-20(19)25-12-6-7-13-25/h3-4,6-7,9-10,12-14H,2,5,8,11H2,1H3,(H2,23,24,26)/t14-/m0/s1

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)=80.6259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.946 g/mol  logS: -5.4725  SlogP: 6.04914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087045  Sterimol/B1: 2.02512  Sterimol/B2: 5.89086  Sterimol/B3: 6.24403
  Sterimol/B4: 6.74367  Sterimol/L: 16.237 
 
 Surface and Volume Properties
  Accessible surface: 643.687  Positive charged surface: 345.071  Negative charged surface: 298.616  Volume: 371.5
  Hydrophobic surface: 558.945  Hydrophilic surface: 84.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.