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


ASINEX-ZINC04508714

 MMsINC code: MMs00345411
Type: Neutral
Formula: C15H10ClNO2S2
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C\1/SC(=S)N(C)C/1=O
InChI:   InChI=1/C15H10ClNO2S2/c1-17-14(18)13(21-15(17)20)8-11-6-7-12(19-11)9-2-4-10(16)5-3-9/h2-8H,1H3/b13-8+

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)=59.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.835 g/mol  logS: -7.11899  SlogP: 4.431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00952917  Sterimol/B1: 2.54689  Sterimol/B2: 2.80085  Sterimol/B3: 3.02618
  Sterimol/B4: 8.04815  Sterimol/L: 16.1016 
 
 Surface and Volume Properties
  Accessible surface: 528.527  Positive charged surface: 224.565  Negative charged surface: 303.962  Volume: 282.875
  Hydrophobic surface: 390.854  Hydrophilic surface: 137.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.