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


ENAMINE-ZINC01132516

 MMsINC code: MMs01238488
Type: Neutral
Formula: C19H22N2O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)\C=C\c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H22N2O5S/c1-25-17-9-5-15(13-18(17)26-2)6-10-19(22)21-12-11-14-3-7-16(8-4-14)27(20,23)24/h3-10,13H,11-12H2,1-2H3,(H,21,22)(H2,20,23,24)/b10-6+

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)=64.5254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -4.19357  SlogP: 1.72327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186716  Sterimol/B1: 1.969  Sterimol/B2: 3.61737  Sterimol/B3: 3.61911
  Sterimol/B4: 7.59007  Sterimol/L: 22.7284 
 
 Surface and Volume Properties
  Accessible surface: 693.381  Positive charged surface: 442.081  Negative charged surface: 251.3  Volume: 357.625
  Hydrophobic surface: 491.991  Hydrophilic surface: 201.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01238489
ENAMINE-ZINC01132516