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


ENAMINE-ZINC03431616

 MMsINC code: MMs01438008
Type: Neutral
Formula: C18H25N4O3S2+
SMILES:   s1cccc1CNC(=O)CN(CC)c1[nH+]cc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C18H24N4O3S2/c1-2-21(14-18(23)20-12-15-6-5-11-26-15)17-8-7-16(13-19-17)27(24,25)22-9-3-4-10-22/h5-8,11,13H,2-4,9-10,12,14H2,1H3,(H,20,23)/p+1

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)=23.9614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.555 g/mol  logS: -2.88131  SlogP: 1.7558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642718  Sterimol/B1: 2.4054  Sterimol/B2: 3.39598  Sterimol/B3: 5.4022
  Sterimol/B4: 7.2455  Sterimol/L: 19.7609 
 
 Surface and Volume Properties
  Accessible surface: 679.357  Positive charged surface: 429.331  Negative charged surface: 250.026  Volume: 375.875
  Hydrophobic surface: 510.805  Hydrophilic surface: 168.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01438009
ENAMINE-ZINC03431616