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


IBS-ZINC04295522

 MMsINC code: MMs01883123
Type: Neutral
Formula: C17H21NO3S2
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(OC)cc1)C1CCCC1
InChI:   InChI=1/C17H21NO3S2/c1-21-15-8-10-17(11-9-15)23(19,20)18(14-5-2-3-6-14)13-16-7-4-12-22-16/h4,7-12,14H,2-3,5-6,13H2,1H3

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)=94.1775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.491 g/mol  logS: -3.87931  SlogP: 4.1566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192195  Sterimol/B1: 3.30811  Sterimol/B2: 4.97616  Sterimol/B3: 5.58532
  Sterimol/B4: 5.59792  Sterimol/L: 14.723 
 
 Surface and Volume Properties
  Accessible surface: 520.215  Positive charged surface: 320.092  Negative charged surface: 200.122  Volume: 318.25
  Hydrophobic surface: 446.795  Hydrophilic surface: 73.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.