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


PUBCHEM-ZINC06817006

 MMsINC code: MMs03867409
Type: Neutral
Formula: C16H18N2O2S
SMILES:   s1cc(cc1)C(N1CCCC1C(O)=O)Cc1ncccc1
InChI:   InChI=1/C16H18N2O2S/c19-16(20)14-5-3-8-18(14)15(12-6-9-21-11-12)10-13-4-1-2-7-17-13/h1-2,4,6-7,9,11,14-15H,3,5,8,10H2,(H,19,20)/t14-,15-/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)=131.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -2.18245  SlogP: 3.07137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198044  Sterimol/B1: 2.73518  Sterimol/B2: 3.20509  Sterimol/B3: 4.61656
  Sterimol/B4: 7.09188  Sterimol/L: 13.2669 
 
 Surface and Volume Properties
  Accessible surface: 489.917  Positive charged surface: 304.014  Negative charged surface: 185.904  Volume: 280.75
  Hydrophobic surface: 432.641  Hydrophilic surface: 57.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.