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


ENAMINE-ZINC04549192

 MMsINC code: MMs01546902
Type: Neutral
Formula: C20H24N4O3S
SMILES:   S(C(C(=O)NCc1occc1)C)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H24N4O3S/c1-13(2)24-18(15-7-9-16(26-4)10-8-15)22-23-20(24)28-14(3)19(25)21-12-17-6-5-11-27-17/h5-11,13-14H,12H2,1-4H3,(H,21,25)/t14-/m0/s1

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)=85.2167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -6.91024  SlogP: 4.2865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430029  Sterimol/B1: 2.48166  Sterimol/B2: 3.2762  Sterimol/B3: 4.99334
  Sterimol/B4: 7.20349  Sterimol/L: 22.3104 
 
 Surface and Volume Properties
  Accessible surface: 694.511  Positive charged surface: 418.689  Negative charged surface: 275.822  Volume: 378.375
  Hydrophobic surface: 522.811  Hydrophilic surface: 171.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.