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


CHEMBRIDGE-ZINC00130354

 MMsINC code: MMs00590186
Type: Tautomer
Formula: C16H18N2OS
SMILES:   S1C2C(CCC2)=C(C(=O)Nc2ccc(cc2C)C)C1=N
InChI:   InChI=1/C16H18N2OS/c1-9-6-7-12(10(2)8-9)18-16(19)14-11-4-3-5-13(11)20-15(14)17/h6-8,13,17H,3-5H2,1-2H3,(H,18,19)/b17-15+/t13-/m0/s1

Download   format file 
Drug Similarity  |  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)=85.9977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -4.90945  SlogP: 3.81511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241929  Sterimol/B1: 2.77025  Sterimol/B2: 2.7765  Sterimol/B3: 3.23282
  Sterimol/B4: 6.35936  Sterimol/L: 15.7115 
 
 Surface and Volume Properties
  Accessible surface: 514.72  Positive charged surface: 307.554  Negative charged surface: 207.166  Volume: 278.875
  Hydrophobic surface: 401.861  Hydrophilic surface: 112.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs00590185
CHEMBRIDGE-ZINC00130354