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


ENAMINE-ZINC03298774

 MMsINC code: MMs01357366
Type: Tautomer
Formula: C18H18N4O4S
SMILES:   s1c2NC(=NC(=O)c2c(C)c1C)CO\N=C/C(=O)Nc1ccccc1OC
InChI:   InChI=1/C18H18N4O4S/c1-10-11(2)27-18-16(10)17(24)21-14(22-18)9-26-19-8-15(23)20-12-6-4-5-7-13(12)25-3/h4-8H,9H2,1-3H3,(H,20,23)(H,21,22,24)/b19-8-

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)=120.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -4.93723  SlogP: 2.97884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205267  Sterimol/B1: 2.93484  Sterimol/B2: 3.24282  Sterimol/B3: 3.40694
  Sterimol/B4: 7.77839  Sterimol/L: 19.6339 
 
 Surface and Volume Properties
  Accessible surface: 656.363  Positive charged surface: 430.777  Negative charged surface: 225.586  Volume: 344.625
  Hydrophobic surface: 498.246  Hydrophilic surface: 158.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs01357365
ENAMINE-ZINC03298774