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


CHEMDIV-ZINC06806467

 MMsINC code: MMs01033803
Type: Neutral
Formula: C16H17NO2S
SMILES:   s1c(ccc1C(O)=O)CNC1CCCc2c1cccc2
InChI:   InChI=1/C16H17NO2S/c18-16(19)15-9-8-12(20-15)10-17-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14,17H,3,5,7,10H2,(H,18,19)/t14-/m0/s1

Download   format file 
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)=42.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -3.72313  SlogP: 3.97537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518634  Sterimol/B1: 2.66158  Sterimol/B2: 2.72508  Sterimol/B3: 3.94256
  Sterimol/B4: 7.27828  Sterimol/L: 15.3271 
 
 Surface and Volume Properties
  Accessible surface: 521.404  Positive charged surface: 296.375  Negative charged surface: 225.028  Volume: 273.5
  Hydrophobic surface: 407.969  Hydrophilic surface: 113.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.