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


ENAMINE-ZINC07003072

 MMsINC code: MMs01718526
Type: Neutral
Formula: C15H20N2O4S
SMILES:   S1(=O)(=O)CC(N2CCN(CC2)C(=O)c2ccccc2)C(O)C1
InChI:   InChI=1/C15H20N2O4S/c18-14-11-22(20,21)10-13(14)16-6-8-17(9-7-16)15(19)12-4-2-1-3-5-12/h1-5,13-14,18H,6-11H2/t13-,14-/m1/s1

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)=107.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.401 g/mol  logS: -1.52922  SlogP: -0.3977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138937  Sterimol/B1: 2.29043  Sterimol/B2: 3.94389  Sterimol/B3: 4.22281
  Sterimol/B4: 6.45254  Sterimol/L: 14.4825 
 
 Surface and Volume Properties
  Accessible surface: 529.152  Positive charged surface: 322.316  Negative charged surface: 206.837  Volume: 285.5
  Hydrophobic surface: 371.562  Hydrophilic surface: 157.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01718527
ENAMINE-ZINC07003072