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


PUBCHEM-ZINC02358233

 MMsINC code: MMs02885618
Type: Neutral
Formula: C19H18N2S
SMILES:   s1c2n(c3c(cc(cc3)CC)c2nc1C)Cc1ccccc1
InChI:   InChI=1/C19H18N2S/c1-3-14-9-10-17-16(11-14)18-19(22-13(2)20-18)21(17)12-15-7-5-4-6-8-15/h4-11H,3,12H2,1-2H3

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)=75.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.433 g/mol  logS: -5.76773  SlogP: 5.43649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935713  Sterimol/B1: 3.62486  Sterimol/B2: 3.65547  Sterimol/B3: 4.76371
  Sterimol/B4: 8.08287  Sterimol/L: 14.9455 
 
 Surface and Volume Properties
  Accessible surface: 559.84  Positive charged surface: 320.636  Negative charged surface: 233.459  Volume: 307.875
  Hydrophobic surface: 504.404  Hydrophilic surface: 55.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.