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


CHEMBRIDGE-ZINC01142370

 MMsINC code: MMs00670322
Type: Neutral
Formula: C18H22N4O2S
SMILES:   S=C(Nc1ccc(OC)cc1OC)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H22N4O2S/c1-23-14-6-7-15(16(13-14)24-2)20-18(25)22-11-9-21(10-12-22)17-5-3-4-8-19-17/h3-8,13H,9-12H2,1-2H3,(H,20,25)

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)=182.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -3.80025  SlogP: 2.6178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479653  Sterimol/B1: 2.02386  Sterimol/B2: 2.50957  Sterimol/B3: 5.07002
  Sterimol/B4: 8.26145  Sterimol/L: 18.9835 
 
 Surface and Volume Properties
  Accessible surface: 628.817  Positive charged surface: 476.213  Negative charged surface: 152.604  Volume: 339.75
  Hydrophobic surface: 531.994  Hydrophilic surface: 96.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.