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


ASINEX-ZINC03864757

 MMsINC code: MMs00290711
Type: Neutral
Formula: C15H11NOS
SMILES:   s1c2c(nc1\C=C\c1ccc(O)cc1)cccc2
InChI:   InChI=1/C15H11NOS/c17-12-8-5-11(6-9-12)7-10-15-16-13-3-1-2-4-14(13)18-15/h1-10,17H/b10-7+

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)=60.2204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.325 g/mol  logS: -3.78714  SlogP: 4.1723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00124584  Sterimol/B1: 2.16262  Sterimol/B2: 2.21747  Sterimol/B3: 3.16129
  Sterimol/B4: 4.72853  Sterimol/L: 16.7799 
 
 Surface and Volume Properties
  Accessible surface: 486.672  Positive charged surface: 243.438  Negative charged surface: 243.234  Volume: 241
  Hydrophobic surface: 402.532  Hydrophilic surface: 84.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00290712
ASINEX-ZINC03864757