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


ASINEX-ZINC06680903

 MMsINC code: MMs00444604
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)Nc1ccc(O)cc1
InChI:   InChI=1/C17H20N2O4S2/c1-12-3-2-8-19(10-12)25(22,23)15-9-16(24-11-15)17(21)18-13-4-6-14(20)7-5-13/h4-7,9,11-12,20H,2-3,8,10H2,1H3,(H,18,21)/t12-/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)=51.7681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.489 g/mol  logS: -3.66907  SlogP: 3.1266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886526  Sterimol/B1: 2.09695  Sterimol/B2: 4.22622  Sterimol/B3: 4.30088
  Sterimol/B4: 8.01733  Sterimol/L: 17.2182 
 
 Surface and Volume Properties
  Accessible surface: 605.001  Positive charged surface: 342.921  Negative charged surface: 262.079  Volume: 335
  Hydrophobic surface: 434.145  Hydrophilic surface: 170.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.