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


CHEMDIV-ZINC05151371

 MMsINC code: MMs00993088
Type: Neutral
Formula: C17H16ClN3O3S2
SMILES:   Clc1ccc(cc1)CNC(=O)CNS(=O)(=O)c1cc2sc(nc2cc1)C
InChI:   InChI=1/C17H16ClN3O3S2/c1-11-21-15-7-6-14(8-16(15)25-11)26(23,24)20-10-17(22)19-9-12-2-4-13(18)5-3-12/h2-8,20H,9-10H2,1H3,(H,19,22)

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)=36.4509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.918 g/mol  logS: -4.57502  SlogP: 3.11922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580971  Sterimol/B1: 2.2987  Sterimol/B2: 3.72648  Sterimol/B3: 3.92959
  Sterimol/B4: 9.74926  Sterimol/L: 17.8842 
 
 Surface and Volume Properties
  Accessible surface: 664.17  Positive charged surface: 319.081  Negative charged surface: 345.089  Volume: 343.875
  Hydrophobic surface: 500.2  Hydrophilic surface: 163.97
 
 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.