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


PUBCHEM-ZINC02029155

 MMsINC code: MMs02858404
Type: Neutral
Formula: C14H17NOS
SMILES:   s1cc(c2c1cccc2)C(O)CN1CCCC1
InChI:   InChI=1/C14H17NOS/c16-13(9-15-7-3-4-8-15)12-10-17-14-6-2-1-5-11(12)14/h1-2,5-6,10,13,16H,3-4,7-9H2/t13-/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)=55.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.362 g/mol  logS: -3.1066  SlogP: 3.126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592341  Sterimol/B1: 2.50466  Sterimol/B2: 2.51592  Sterimol/B3: 3.82328
  Sterimol/B4: 6.46408  Sterimol/L: 13.8776 
 
 Surface and Volume Properties
  Accessible surface: 466.951  Positive charged surface: 285.954  Negative charged surface: 176.594  Volume: 246
  Hydrophobic surface: 437.103  Hydrophilic surface: 29.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02858405
PUBCHEM-ZINC02029155