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


PUBCHEM-ZINC00580091

 MMsINC code: MMs02709406
Type: Neutral
Formula: C16H18N2OS
SMILES:   s1c2c(nc1Nc1ccc(cc1)C)CC(CC2=O)(C)C
InChI:   InChI=1/C16H18N2OS/c1-10-4-6-11(7-5-10)17-15-18-12-8-16(2,3)9-13(19)14(12)20-15/h4-7H,8-9H2,1-3H3,(H,17,18)

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)=76.8388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -4.85924  SlogP: 4.35019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445657  Sterimol/B1: 3.15605  Sterimol/B2: 3.50636  Sterimol/B3: 3.6938
  Sterimol/B4: 5.2664  Sterimol/L: 16.2677 
 
 Surface and Volume Properties
  Accessible surface: 514.682  Positive charged surface: 315.414  Negative charged surface: 199.268  Volume: 275.25
  Hydrophobic surface: 393.467  Hydrophilic surface: 121.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.