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


NCID-ZINC01619331

 MMsINC code: MMs02267906
Type: Neutral
Formula: C15H14S
SMILES:   S1C(CC1c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H14S/c1-3-7-12(8-4-1)14-11-15(16-14)13-9-5-2-6-10-13/h1-10,14-15H,11H2/t14-,15-/m1/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)=86.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.343 g/mol  logS: -4.46883  SlogP: 4.7969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469374  Sterimol/B1: 2.94954  Sterimol/B2: 3.60538  Sterimol/B3: 4.03818
  Sterimol/B4: 4.4666  Sterimol/L: 14.2228 
 
 Surface and Volume Properties
  Accessible surface: 452.101  Positive charged surface: 187.839  Negative charged surface: 207.553  Volume: 231.875
  Hydrophobic surface: 412.284  Hydrophilic surface: 39.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.