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


NCID-ZINC06004086

 MMsINC code: MMs02515239
Type: Neutral
Formula: C17H18N2OS
SMILES:   S(C\C=C\C)C1=N\C(=C\c2ccccc2)\C(=O)N1CC=C
InChI:   InChI=1/C17H18N2OS/c1-3-5-12-21-17-18-15(16(20)19(17)11-4-2)13-14-9-7-6-8-10-14/h3-10,13H,2,11-12H2,1H3/b5-3+,15-13-

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)=50.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -4.99801  SlogP: 3.721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567008  Sterimol/B1: 2.20218  Sterimol/B2: 2.60299  Sterimol/B3: 3.54578
  Sterimol/B4: 11.5354  Sterimol/L: 14.4898 
 
 Surface and Volume Properties
  Accessible surface: 576.014  Positive charged surface: 329.461  Negative charged surface: 246.553  Volume: 301.125
  Hydrophobic surface: 420.073  Hydrophilic surface: 155.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.