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


PUBCHEM-ZINC01095626

 MMsINC code: MMs02768902
Type: Neutral
Formula: C20H18ClN3O3S
SMILES:   Clc1ccc(nc1)NC(=O)C1N(S(=O)(=O)c2cc3c(cc2)cccc3)CCC1
InChI:   InChI=1/C20H18ClN3O3S/c21-16-8-10-19(22-13-16)23-20(25)18-6-3-11-24(18)28(26,27)17-9-7-14-4-1-2-5-15(14)12-17/h1-2,4-5,7-10,12-13,18H,3,6,11H2,(H,22,23,25)/t18-/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)=85.3359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.901 g/mol  logS: -5.51254  SlogP: 3.68  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10063  Sterimol/B1: 3.30982  Sterimol/B2: 3.51925  Sterimol/B3: 5.12316
  Sterimol/B4: 7.6948  Sterimol/L: 18.6912 
 
 Surface and Volume Properties
  Accessible surface: 652.955  Positive charged surface: 344.635  Negative charged surface: 297.249  Volume: 360.875
  Hydrophobic surface: 567.241  Hydrophilic surface: 85.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.