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


ENAMINE-ZINC04947693

 MMsINC code: MMs01568529
Type: Neutral
Formula: C18H20N4O3S
SMILES:   S(CC(=O)NCc1cc(OC)ccc1)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C18H20N4O3S/c1-12-15(7-8-25-12)17-20-21-18(22(17)2)26-11-16(23)19-10-13-5-4-6-14(9-13)24-3/h4-9H,10-11H2,1-3H3,(H,19,23)

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)=62.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -6.08908  SlogP: 3.42622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435398  Sterimol/B1: 2.37489  Sterimol/B2: 3.00505  Sterimol/B3: 5.3993
  Sterimol/B4: 7.04328  Sterimol/L: 21.3051 
 
 Surface and Volume Properties
  Accessible surface: 667.713  Positive charged surface: 422.485  Negative charged surface: 245.228  Volume: 347.75
  Hydrophobic surface: 521.675  Hydrophilic surface: 146.038
 
 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.