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


NCID-ZINC01698446

 MMsINC code: MMs02328741
Type: Neutral
Formula: C14H12S
SMILES:   S1C(C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H12S/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/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)=64.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.316 g/mol  logS: -4.26706  SlogP: 4.4068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912039  Sterimol/B1: 3.06294  Sterimol/B2: 3.13269  Sterimol/B3: 3.24143
  Sterimol/B4: 5.066  Sterimol/L: 14.0149 
 
 Surface and Volume Properties
  Accessible surface: 437.157  Positive charged surface: 215.958  Negative charged surface: 221.198  Volume: 218.375
  Hydrophobic surface: 394.923  Hydrophilic surface: 42.234
 
 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.