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


PUBCHEM-ZINC00678425

 MMsINC code: MMs02726037
Type: Neutral
Formula: C15H13Cl2N3O2S
SMILES:   Clc1cc(C)c(OCC(=O)NC(=S)Nc2ncc(Cl)cc2)cc1
InChI:   InChI=1/C15H13Cl2N3O2S/c1-9-6-10(16)2-4-12(9)22-8-14(21)20-15(23)19-13-5-3-11(17)7-18-13/h2-7H,8H2,1H3,(H2,18,19,20,21,23)

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)=124.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.26 g/mol  logS: -5.57735  SlogP: 3.58882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00401258  Sterimol/B1: 2.03517  Sterimol/B2: 2.34609  Sterimol/B3: 2.51665
  Sterimol/B4: 6.71383  Sterimol/L: 20.7269 
 
 Surface and Volume Properties
  Accessible surface: 595.906  Positive charged surface: 289.517  Negative charged surface: 306.389  Volume: 310.25
  Hydrophobic surface: 466.027  Hydrophilic surface: 129.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.