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


ENAMINE-ZINC03166232

 MMsINC code: MMs01292693
Type: Neutral
Formula: C17H26N4O6S2
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)NC(=O)N(S(=O)(=O)C)C(C)C)cc1
InChI:   InChI=1/C17H26N4O6S2/c1-13(2)21(28(3,24)25)17(23)19-16(22)18-14-7-9-15(10-8-14)29(26,27)20-11-5-4-6-12-20/h7-10,13H,4-6,11-12H2,1-3H3,(H2,18,19,22,23)

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)=7.85263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.549 g/mol  logS: -3.09595  SlogP: 1.7727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370331  Sterimol/B1: 2.18511  Sterimol/B2: 3.18892  Sterimol/B3: 4.994
  Sterimol/B4: 7.45094  Sterimol/L: 19.5196 
 
 Surface and Volume Properties
  Accessible surface: 685.035  Positive charged surface: 414.951  Negative charged surface: 270.084  Volume: 379.75
  Hydrophobic surface: 472.091  Hydrophilic surface: 212.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.