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


PUBCHEM-ZINC06026100

 MMsINC code: MMs03501020
Type: Neutral
Formula: C15H18N4O2S2
SMILES:   s1c2cc(N3CCOCC3)ccc2nc1NC(=S)NC(=O)CC
InChI:   InChI=1/C15H18N4O2S2/c1-2-13(20)17-14(22)18-15-16-11-4-3-10(9-12(11)23-15)19-5-7-21-8-6-19/h3-4,9H,2,5-8H2,1H3,(H2,16,17,18,20,22)

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)=159.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.467 g/mol  logS: -4.76533  SlogP: 2.3559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126025  Sterimol/B1: 2.59661  Sterimol/B2: 2.86439  Sterimol/B3: 3.08045
  Sterimol/B4: 5.69131  Sterimol/L: 19.7083 
 
 Surface and Volume Properties
  Accessible surface: 583.636  Positive charged surface: 391.961  Negative charged surface: 191.675  Volume: 311
  Hydrophobic surface: 397.62  Hydrophilic surface: 186.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.