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


NCID-ZINC01721964

 MMsINC code: MMs02346546
Type: Neutral
Formula: C9H10S
SMILES:   S(\C=C\C)c1ccccc1
InChI:   InChI=1/C9H10S/c1-2-8-10-9-6-4-3-5-7-9/h2-8H,1H3/b8-2+

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)=22.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.245 g/mol  logS: -2.68621  SlogP: 3.3123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074818  Sterimol/B1: 2.1486  Sterimol/B2: 3.64965  Sterimol/B3: 3.76454
  Sterimol/B4: 4.39841  Sterimol/L: 12.3769 
 
 Surface and Volume Properties
  Accessible surface: 368.329  Positive charged surface: 197.12  Negative charged surface: 171.21  Volume: 162.25
  Hydrophobic surface: 316.384  Hydrophilic surface: 51.945
 
 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.