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


PUBCHEM-ZINC02534115

 MMsINC code: MMs02896211
Type: Neutral
Formula: C12H15NS
SMILES:   s1cc(c2c1cccc2)CC(NC)C
InChI:   InChI=1/C12H15NS/c1-9(13-2)7-10-8-14-12-6-4-3-5-11(10)12/h3-6,8-9,13H,7H2,1-2H3/t9-/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)=40.4459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.325 g/mol  logS: -3.01449  SlogP: 3.05167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173264  Sterimol/B1: 2.70784  Sterimol/B2: 4.19867  Sterimol/B3: 4.36891
  Sterimol/B4: 4.73296  Sterimol/L: 11.5568 
 
 Surface and Volume Properties
  Accessible surface: 411.763  Positive charged surface: 261.574  Negative charged surface: 147.684  Volume: 212
  Hydrophobic surface: 380.403  Hydrophilic surface: 31.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02896212
PUBCHEM-ZINC02534115