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


NCID-ZINC01704960

 MMsINC code: MMs02333618
Type: Neutral
Formula: C10H12S
SMILES:   S(CC=C)c1cc(ccc1)C
InChI:   InChI=1/C10H12S/c1-3-7-11-10-6-4-5-9(2)8-10/h3-6,8H,1,7H2,2H3

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)=29.6767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.272 g/mol  logS: -3.37643  SlogP: 3.27312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346196  Sterimol/B1: 2.53919  Sterimol/B2: 2.77899  Sterimol/B3: 2.88582
  Sterimol/B4: 5.35999  Sterimol/L: 13.4369 
 
 Surface and Volume Properties
  Accessible surface: 388.02  Positive charged surface: 209.302  Negative charged surface: 178.718  Volume: 177
  Hydrophobic surface: 296.699  Hydrophilic surface: 91.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.