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


ENAMINE-ZINC03308625

 MMsINC code: MMs01362598
Type: Neutral
Formula: C19H22N2O5S
SMILES:   S(CCC(NC(=O)c1ccccc1OC)C(OCC(=O)c1[nH]ccc1)=O)C
InChI:   InChI=1/C19H22N2O5S/c1-25-17-8-4-3-6-13(17)18(23)21-15(9-11-27-2)19(24)26-12-16(22)14-7-5-10-20-14/h3-8,10,15,20H,9,11-12H2,1-2H3,(H,21,23)/t15-/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)=97.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -3.8786  SlogP: 2.3009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450923  Sterimol/B1: 2.16601  Sterimol/B2: 5.52096  Sterimol/B3: 5.57175
  Sterimol/B4: 6.98178  Sterimol/L: 19.3889 
 
 Surface and Volume Properties
  Accessible surface: 689.007  Positive charged surface: 416.05  Negative charged surface: 272.957  Volume: 361.75
  Hydrophobic surface: 505.299  Hydrophilic surface: 183.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.