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


PUBCHEM-ZINC05882278

 MMsINC code: MMs03427016
Type: Neutral
Formula: C17H20Cl2N2OS
SMILES:   Clc1cc(Sc2n(CC3CC3)c(nc2C(C)C)CO)cc(Cl)c1
InChI:   InChI=1/C17H20Cl2N2OS/c1-10(2)16-17(23-14-6-12(18)5-13(19)7-14)21(8-11-3-4-11)15(9-22)20-16/h5-7,10-11,22H,3-4,8-9H2,1-2H3

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)=55.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.332 g/mol  logS: -5.45669  SlogP: 5.8996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240569  Sterimol/B1: 2.73039  Sterimol/B2: 4.27243  Sterimol/B3: 4.94326
  Sterimol/B4: 8.98572  Sterimol/L: 13.8065 
 
 Surface and Volume Properties
  Accessible surface: 604.603  Positive charged surface: 320.098  Negative charged surface: 284.505  Volume: 342.5
  Hydrophobic surface: 471.842  Hydrophilic surface: 132.761
 
 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.