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


ASINEX-ZINC06681664

 MMsINC code: MMs00445135
Type: Neutral
Formula: C12H14N2O3S3
SMILES:   s1cc(S(=O)(=O)NCc2sccc2)cc1C(=O)NCC
InChI:   InChI=1/C12H14N2O3S3/c1-2-13-12(15)11-6-10(8-19-11)20(16,17)14-7-9-4-3-5-18-9/h3-6,8,14H,2,7H2,1H3,(H,13,15)

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)=2.62493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.453 g/mol  logS: -3.07744  SlogP: 2.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553929  Sterimol/B1: 3.20856  Sterimol/B2: 3.56523  Sterimol/B3: 4.37124
  Sterimol/B4: 6.26687  Sterimol/L: 17.9085 
 
 Surface and Volume Properties
  Accessible surface: 554.242  Positive charged surface: 259.746  Negative charged surface: 294.496  Volume: 275.5
  Hydrophobic surface: 396.65  Hydrophilic surface: 157.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.