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


ENAMINE-ZINC03293477

 MMsINC code: MMs01354598
Type: Ionized
Formula: C19H24N2O6S
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CC[NH2+]CC(O)COCc1cc2OCOc2cc1
InChI:   InChI=1/C19H23N2O6S/c20-28(23,24)17-4-1-14(2-5-17)7-8-21-10-16(22)12-25-11-15-3-6-18-19(9-15)27-13-26-18/h1-6,9,16,21-22H,7-8,10-13H2,(H-,20,23,24)/q-1/p+1/t16-/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)=72.4845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.475 g/mol  logS: -3.07656  SlogP: 0.33687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359472  Sterimol/B1: 2.48167  Sterimol/B2: 4.24651  Sterimol/B3: 4.36819
  Sterimol/B4: 5.29056  Sterimol/L: 23.3953 
 
 Surface and Volume Properties
  Accessible surface: 711.434  Positive charged surface: 445.682  Negative charged surface: 265.753  Volume: 369.625
  Hydrophobic surface: 484.458  Hydrophilic surface: 226.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01354597
ENAMINE-ZINC03293477