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


PUBCHEM-ZINC05883240

 MMsINC code: MMs03427310
Type: Neutral
Formula: C17H22Cl2N2OS
SMILES:   Clc1cc(Sc2n(CCCC)c(nc2C(C)C)CO)cc(Cl)c1
InChI:   InChI=1/C17H22Cl2N2OS/c1-4-5-6-21-15(10-22)20-16(11(2)3)17(21)23-14-8-12(18)7-13(19)9-14/h7-9,11,22H,4-6,10H2,1-3H3

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)=62.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.348 g/mol  logS: -5.87218  SlogP: 6.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155148  Sterimol/B1: 4.37682  Sterimol/B2: 4.53611  Sterimol/B3: 4.7279
  Sterimol/B4: 8.2416  Sterimol/L: 12.5577 
 
 Surface and Volume Properties
  Accessible surface: 611.695  Positive charged surface: 336.573  Negative charged surface: 275.121  Volume: 343.375
  Hydrophobic surface: 492.65  Hydrophilic surface: 119.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.