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


ENAMINE-ZINC03328479

 MMsINC code: MMs01375073
Type: Neutral
Formula: C15H24N2O4S
SMILES:   S(=O)(=O)(NCCN(CC)CC)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C15H24N2O4S/c1-4-17(5-2)12-11-16-22(19,20)14-9-7-13(8-10-14)15(18)21-6-3/h7-10,16H,4-6,11-12H2,1-3H3

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)=34.7702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.433 g/mol  logS: -2.48411  SlogP: 1.4834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538378  Sterimol/B1: 3.31951  Sterimol/B2: 3.99623  Sterimol/B3: 5.08332
  Sterimol/B4: 6.51069  Sterimol/L: 17.674 
 
 Surface and Volume Properties
  Accessible surface: 615.088  Positive charged surface: 406.672  Negative charged surface: 208.416  Volume: 314.5
  Hydrophobic surface: 425.738  Hydrophilic surface: 189.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01375074
ENAMINE-ZINC03328479