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


ENAMINE-ZINC04934433

 MMsINC code: MMs01566745
Type: Neutral
Formula: C19H18N4O3S
SMILES:   S(CC(=O)NC(=O)NCc1ccccc1)c1oc(nn1)Cc1ccccc1
InChI:   InChI=1/C19H18N4O3S/c24-16(21-18(25)20-12-15-9-5-2-6-10-15)13-27-19-23-22-17(26-19)11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H2,20,21,24,25)

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)=48.0997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -6.09314  SlogP: 3.04487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354531  Sterimol/B1: 2.67587  Sterimol/B2: 3.08893  Sterimol/B3: 4.73201
  Sterimol/B4: 5.9307  Sterimol/L: 21.7332 
 
 Surface and Volume Properties
  Accessible surface: 688.286  Positive charged surface: 385.652  Negative charged surface: 302.634  Volume: 350.5
  Hydrophobic surface: 475.979  Hydrophilic surface: 212.307
 
 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.