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


ASINEX-ZINC06680902

 MMsINC code: MMs00444603
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C17H20N2O4S2/c1-12-4-3-7-19(10-12)25(22,23)15-9-16(24-11-15)17(21)18-13-5-2-6-14(20)8-13/h2,5-6,8-9,11-12,20H,3-4,7,10H2,1H3,(H,18,21)/t12-/m0/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)=51.8162 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: 0.0364499  Sterimol/B1: 2.04063  Sterimol/B2: 3.61741  Sterimol/B3: 3.98248
  Sterimol/B4: 7.97775  Sterimol/L: 17.7262 
 
 Surface and Volume Properties
  Accessible surface: 615.798  Positive charged surface: 346.964  Negative charged surface: 268.834  Volume: 335.75
  Hydrophobic surface: 448  Hydrophilic surface: 167.798
 
 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.