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


ASINEX-ZINC01218357

 MMsINC code: MMs00231573
Type: Neutral
Formula: C15H17NO3S2
SMILES:   S(=O)(N(C)C1CCS(=O)(=O)C1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H17NO3S2/c1-16(14-8-9-21(18,19)11-14)20(17)15-7-6-12-4-2-3-5-13(12)10-15/h2-7,10,14H,8-9,11H2,1H3/t14-,20+/m1/s1

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)=78.8502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.437 g/mol  logS: -3.78758  SlogP: 1.9813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065676  Sterimol/B1: 3.07737  Sterimol/B2: 4.10371  Sterimol/B3: 4.39909
  Sterimol/B4: 4.92045  Sterimol/L: 16.2533 
 
 Surface and Volume Properties
  Accessible surface: 520.958  Positive charged surface: 289.153  Negative charged surface: 223.172  Volume: 283.75
  Hydrophobic surface: 401.953  Hydrophilic surface: 119.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.