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


CHEMDIV-ZINC06748100

 MMsINC code: MMs01010421
Type: Neutral
Formula: C17H15ClN4O2S2
SMILES:   Clc1cnc(SCC=C)nc1C(=O)Nc1sc2cc(OCC)ccc2n1
InChI:   InChI=1/C17H15ClN4O2S2/c1-3-7-25-16-19-9-11(18)14(21-16)15(23)22-17-20-12-6-5-10(24-4-2)8-13(12)26-17/h3,5-6,8-9H,1,4,7H2,2H3,(H,20,22,23)

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)=61.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.918 g/mol  logS: -6.92875  SlogP: 4.6688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00656302  Sterimol/B1: 2.75464  Sterimol/B2: 2.9822  Sterimol/B3: 3.24144
  Sterimol/B4: 6.71392  Sterimol/L: 22.9871 
 
 Surface and Volume Properties
  Accessible surface: 677.882  Positive charged surface: 377.378  Negative charged surface: 300.504  Volume: 348
  Hydrophobic surface: 456.441  Hydrophilic surface: 221.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.