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


PUBCHEM-ZINC06870044

 MMsINC code: MMs03883881
Type: Neutral
Formula: C8H11NS
SMILES:   Sc1ccc(NCC)cc1
InChI:   InChI=1/C8H11NS/c1-2-9-7-3-5-8(10)6-4-7/h3-6,9-10H,2H2,1H3

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)=25.5998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.249 g/mol  logS: -2.52653  SlogP: 2.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287749  Sterimol/B1: 2.39769  Sterimol/B2: 2.54209  Sterimol/B3: 3.73633
  Sterimol/B4: 3.88016  Sterimol/L: 12.5814 
 
 Surface and Volume Properties
  Accessible surface: 357.646  Positive charged surface: 216.917  Negative charged surface: 140.728  Volume: 159
  Hydrophobic surface: 260.121  Hydrophilic surface: 97.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.