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


PUBCHEM-ZINC05751700

 MMsINC code: MMs03371016
Type: Neutral
Formula: C14H15NS
SMILES:   SCc1cc(ccc1)-c1ccccc1CN
InChI:   InChI=1/C14H15NS/c15-9-13-5-1-2-7-14(13)12-6-3-4-11(8-12)10-16/h1-8,16H,9-10,15H2

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)=58.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -4.4382  SlogP: 3.7749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133304  Sterimol/B1: 3.35964  Sterimol/B2: 3.58616  Sterimol/B3: 3.73122
  Sterimol/B4: 5.68858  Sterimol/L: 12.9401 
 
 Surface and Volume Properties
  Accessible surface: 457.539  Positive charged surface: 274.876  Negative charged surface: 180.14  Volume: 234.625
  Hydrophobic surface: 338.872  Hydrophilic surface: 118.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03371017
PUBCHEM-ZINC05751700