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


CHEMDIV-ZINC06804730

 MMsINC code: MMs01031920
Type: Neutral
Formula: C17H18N2OS
SMILES:   s1c2cc(n(c2cc1C)C)C(=O)NCCc1ccccc1
InChI:   InChI=1/C17H18N2OS/c1-12-10-14-16(21-12)11-15(19(14)2)17(20)18-9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,18,20)

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)=38.1127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -3.63315  SlogP: 3.87989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342668  Sterimol/B1: 3.46029  Sterimol/B2: 3.62276  Sterimol/B3: 3.71172
  Sterimol/B4: 5.33568  Sterimol/L: 19.0811 
 
 Surface and Volume Properties
  Accessible surface: 569.541  Positive charged surface: 336.438  Negative charged surface: 233.103  Volume: 296.875
  Hydrophobic surface: 523.998  Hydrophilic surface: 45.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.