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


NCID-ZINC00396902

 MMsINC code: MMs02215596
Type: Neutral
Formula: C9H10OS
SMILES:   S1CCOC1c1ccccc1
InChI:   InChI=1/C9H10OS/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5,9H,6-7H2/t9-/m0/s1

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)=34.9999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -2.52253  SlogP: 2.5441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584164  Sterimol/B1: 3.06786  Sterimol/B2: 3.22764  Sterimol/B3: 3.45034
  Sterimol/B4: 4.3509  Sterimol/L: 11.0496 
 
 Surface and Volume Properties
  Accessible surface: 352.113  Positive charged surface: 211.743  Negative charged surface: 140.371  Volume: 163.625
  Hydrophobic surface: 298.111  Hydrophilic surface: 54.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.