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


NCID-ZINC01596217

 MMsINC code: MMs02250313
Type: Neutral
Formula: C11H14OS
SMILES:   S1CCCC(OC)c2c1cccc2
InChI:   InChI=1/C11H14OS/c1-12-10-6-4-8-13-11-7-3-2-5-9(10)11/h2-3,5,7,10H,4,6,8H2,1H3/t10-/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)=52.5314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -3.07486  SlogP: 3.3555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306301  Sterimol/B1: 2.18469  Sterimol/B2: 2.69155  Sterimol/B3: 4.66641
  Sterimol/B4: 6.78276  Sterimol/L: 10.141 
 
 Surface and Volume Properties
  Accessible surface: 384.981  Positive charged surface: 276.697  Negative charged surface: 108.284  Volume: 195.375
  Hydrophobic surface: 354.634  Hydrophilic surface: 30.347
 
 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.