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


ENAMINE-ZINC03437284

 MMsINC code: MMs01441487
Type: Ionized
Formula: C17H20N3O5S2+
SMILES:   s1cccc1S(=O)(=O)N1CC[NH+](CC1)CC(=O)Nc1cc2OCOc2cc1
InChI:   InChI=1/C17H19N3O5S2/c21-16(18-13-3-4-14-15(10-13)25-12-24-14)11-19-5-7-20(8-6-19)27(22,23)17-2-1-9-26-17/h1-4,9-10H,5-8,11-12H2,(H,18,21)/p+1

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)=76.5415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.495 g/mol  logS: -3.23732  SlogP: 0.0047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763312  Sterimol/B1: 2.38405  Sterimol/B2: 3.04797  Sterimol/B3: 5.2424
  Sterimol/B4: 7.30454  Sterimol/L: 17.7146 
 
 Surface and Volume Properties
  Accessible surface: 626.326  Positive charged surface: 381.178  Negative charged surface: 245.148  Volume: 351.625
  Hydrophobic surface: 453.126  Hydrophilic surface: 173.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01441486
ENAMINE-ZINC03437284