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


ENAMINE-ZINC06110938

 MMsINC code: MMs01656502
Type: Neutral
Formula: C18H16N4O3S
SMILES:   s1c2N=CN(CC(=O)N3CC(=O)Nc4c3cccc4)C(=O)c2c(C)c1C
InChI:   InChI=1/C18H16N4O3S/c1-10-11(2)26-17-16(10)18(25)21(9-19-17)8-15(24)22-7-14(23)20-12-5-3-4-6-13(12)22/h3-6,9H,7-8H2,1-2H3,(H,20,23)

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)=90.2997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.417 g/mol  logS: -4.66198  SlogP: 2.46584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06803  Sterimol/B1: 2.12668  Sterimol/B2: 4.59986  Sterimol/B3: 5.65809
  Sterimol/B4: 5.94623  Sterimol/L: 17.0727 
 
 Surface and Volume Properties
  Accessible surface: 582.549  Positive charged surface: 331.333  Negative charged surface: 251.216  Volume: 322.375
  Hydrophobic surface: 422.07  Hydrophilic surface: 160.479
 
 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.