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


IFLAB-ZINC04279322

 MMsINC code: MMs02035452
Type: Neutral
Formula: C17H15ClN2O2S2
SMILES:   Clc1sc(cc1)C(=O)Nc1sc(C)c(n1)-c1ccc(OCC)cc1
InChI:   InChI=1/C17H15ClN2O2S2/c1-3-22-12-6-4-11(5-7-12)15-10(2)23-17(19-15)20-16(21)13-8-9-14(18)24-13/h4-9H,3H2,1-2H3,(H,19,20,21)

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)=67.0859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.904 g/mol  logS: -6.76462  SlogP: 5.48442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134098  Sterimol/B1: 2.66076  Sterimol/B2: 3.19934  Sterimol/B3: 4.14162
  Sterimol/B4: 6.54973  Sterimol/L: 20.7534 
 
 Surface and Volume Properties
  Accessible surface: 624.207  Positive charged surface: 300.535  Negative charged surface: 323.672  Volume: 329.125
  Hydrophobic surface: 526.501  Hydrophilic surface: 97.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.