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


ENAMINE-ZINC03316564

 MMsINC code: MMs01367262
Type: Neutral
Formula: C19H22N2O4S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C19H22N2O4S/c1-21(16-6-3-2-4-7-16)26(23,24)18-11-9-15(10-12-18)19(22)20-14-17-8-5-13-25-17/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3,(H,20,22)/t17-/m1/s1

Download   format file 
Drug Similarity  |  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)=77.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -3.96345  SlogP: 2.4205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397392  Sterimol/B1: 2.41013  Sterimol/B2: 2.52038  Sterimol/B3: 5.11054
  Sterimol/B4: 6.90131  Sterimol/L: 19.9203 
 
 Surface and Volume Properties
  Accessible surface: 632.841  Positive charged surface: 403.178  Negative charged surface: 229.663  Volume: 346.375
  Hydrophobic surface: 527.172  Hydrophilic surface: 105.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.