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


CHEMDIV-ZINC07005312

 MMsINC code: MMs01070738
Type: Neutral
Formula: C17H22N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C17H22N2O4S/c1-12-13(2)18-23-17(12)14-7-8-15(22-3)16(11-14)24(20,21)19-9-5-4-6-10-19/h7-8,11H,4-6,9-10H2,1-3H3

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)=62.0081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.439 g/mol  logS: -3.61836  SlogP: 3.14164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829991  Sterimol/B1: 2.12599  Sterimol/B2: 5.0828  Sterimol/B3: 5.61157
  Sterimol/B4: 5.89823  Sterimol/L: 16.3992 
 
 Surface and Volume Properties
  Accessible surface: 578.557  Positive charged surface: 382.852  Negative charged surface: 195.705  Volume: 322.625
  Hydrophobic surface: 499.116  Hydrophilic surface: 79.441
 
 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.