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


CHEMDIV-ZINC06798779

 MMsINC code: MMs01027139
Type: Neutral
Formula: C20H21ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)N(CCCC)C)cccc3)cc1
InChI:   InChI=1/C20H21ClN2OS/c1-3-4-13-23(2)20(24)18-19(16-7-5-6-8-17(16)22-18)25-15-11-9-14(21)10-12-15/h5-12,22H,3-4,13H2,1-2H3

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)=54.7841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.92 g/mol  logS: -6.49159  SlogP: 5.8446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116216  Sterimol/B1: 3.16179  Sterimol/B2: 5.02608  Sterimol/B3: 5.82523
  Sterimol/B4: 7.3951  Sterimol/L: 15.8437 
 
 Surface and Volume Properties
  Accessible surface: 632.661  Positive charged surface: 362.312  Negative charged surface: 268.091  Volume: 357.375
  Hydrophobic surface: 567.36  Hydrophilic surface: 65.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.