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


ENAMINE-ZINC06588804

 MMsINC code: MMs01679792
Type: Neutral
Formula: C19H26N4O2S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(nc1)NCC(N(C)C)c1ccccc1
InChI:   InChI=1/C19H26N4O2S/c1-22(2)18(16-8-4-3-5-9-16)15-21-19-11-10-17(14-20-19)26(24,25)23-12-6-7-13-23/h3-5,8-11,14,18H,6-7,12-13,15H2,1-2H3,(H,20,21)/t18-/m0/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)=88.4096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.509 g/mol  logS: -2.36619  SlogP: 2.6764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077021  Sterimol/B1: 3.21194  Sterimol/B2: 3.529  Sterimol/B3: 4.89421
  Sterimol/B4: 6.89757  Sterimol/L: 17.6959 
 
 Surface and Volume Properties
  Accessible surface: 638.012  Positive charged surface: 437.681  Negative charged surface: 200.331  Volume: 360.5
  Hydrophobic surface: 550.205  Hydrophilic surface: 87.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs01679793
ENAMINE-ZINC06588804