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


ASINEX-ZINC06680088

 MMsINC code: MMs00443991
Type: Neutral
Formula: C8H12N2O3S2
SMILES:   s1c(C)c(S(=O)(=O)N)cc1C(=O)NCC
InChI:   InChI=1/C8H12N2O3S2/c1-3-10-8(11)6-4-7(5(2)14-6)15(9,12)13/h4H,3H2,1-2H3,(H,10,11)(H2,9,12,13)

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)=0.0245303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.327 g/mol  logS: -2.20489  SlogP: 0.45362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038481  Sterimol/B1: 2.82273  Sterimol/B2: 3.43083  Sterimol/B3: 3.80401
  Sterimol/B4: 4.89526  Sterimol/L: 14.1733 
 
 Surface and Volume Properties
  Accessible surface: 437.476  Positive charged surface: 230.862  Negative charged surface: 206.614  Volume: 204.375
  Hydrophobic surface: 245.331  Hydrophilic surface: 192.145
 
 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


MMs00443992
ASINEX-ZINC06680088