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


ENAMINE-ZINC00530624

 MMsINC code: MMs01232670
Type: Neutral
Formula: C19H18N2O2S
SMILES:   S1\C(=C/c2oc(cc2)-c2ccccc2)\C(=O)N=C1N1CCCCC1
InChI:   InChI=1/C19H18N2O2S/c22-18-17(24-19(20-18)21-11-5-2-6-12-21)13-15-9-10-16(23-15)14-7-3-1-4-8-14/h1,3-4,7-10,13H,2,5-6,11-12H2/b17-13-

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)=43.2265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.431 g/mol  logS: -5.98034  SlogP: 4.4028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198486  Sterimol/B1: 2.4997  Sterimol/B2: 2.91249  Sterimol/B3: 3.11332
  Sterimol/B4: 9.39764  Sterimol/L: 16.3906 
 
 Surface and Volume Properties
  Accessible surface: 586.226  Positive charged surface: 357.048  Negative charged surface: 229.178  Volume: 322.5
  Hydrophobic surface: 485.07  Hydrophilic surface: 101.156
 
 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.