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


PUBCHEM-ZINC05978808

 MMsINC code: MMs03474134
Type: Neutral
Formula: C17H16Cl2N2O3S
SMILES:   Clc1cc(NC(=S)NC(=O)c2ccc(OCCC)cc2)cc(Cl)c1O
InChI:   InChI=1/C17H16Cl2N2O3S/c1-2-7-24-12-5-3-10(4-6-12)16(23)21-17(25)20-11-8-13(18)15(22)14(19)9-11/h3-6,8-9,22H,2,7H2,1H3,(H2,20,21,23,25)

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)=137.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.298 g/mol  logS: -6.50435  SlogP: 4.6146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131745  Sterimol/B1: 3.07373  Sterimol/B2: 3.09485  Sterimol/B3: 3.83307
  Sterimol/B4: 6.50272  Sterimol/L: 20.9758 
 
 Surface and Volume Properties
  Accessible surface: 652.093  Positive charged surface: 321.983  Negative charged surface: 330.11  Volume: 337.875
  Hydrophobic surface: 475.182  Hydrophilic surface: 176.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.