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


ENAMINE-ZINC03264031

 MMsINC code: MMs01338470
Type: Neutral
Formula: C20H15N3O2S
SMILES:   s1cc(c2c1ncnc2NCc1cc2OCOc2cc1)-c1ccccc1
InChI:   InChI=1/C20H15N3O2S/c1-2-4-14(5-3-1)15-10-26-20-18(15)19(22-11-23-20)21-9-13-6-7-16-17(8-13)25-12-24-16/h1-8,10-11H,9,12H2,(H,21,22,23)

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)=81.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.425 g/mol  logS: -6.80977  SlogP: 4.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113235  Sterimol/B1: 2.56367  Sterimol/B2: 3.37986  Sterimol/B3: 4.19819
  Sterimol/B4: 8.53193  Sterimol/L: 15.4613 
 
 Surface and Volume Properties
  Accessible surface: 558.081  Positive charged surface: 336.587  Negative charged surface: 217.032  Volume: 328.5
  Hydrophobic surface: 424.204  Hydrophilic surface: 133.877
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.