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


ENAMINE-ZINC06510334

 MMsINC code: MMs01666808
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(OC)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C17H19NO4S/c1-13-4-10-16(11-5-13)23(20,21)18(2)12-14-6-8-15(9-7-14)17(19)22-3/h4-11H,12H2,1-3H3

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)=54.1996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -3.92199  SlogP: 2.86872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415705  Sterimol/B1: 3.09468  Sterimol/B2: 3.10035  Sterimol/B3: 4.56824
  Sterimol/B4: 4.97871  Sterimol/L: 18.8362 
 
 Surface and Volume Properties
  Accessible surface: 575.645  Positive charged surface: 367.629  Negative charged surface: 208.015  Volume: 313.375
  Hydrophobic surface: 484.398  Hydrophilic surface: 91.247
 
 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.