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


CHEMDIV-ZINC06806476

 MMsINC code: MMs01033811
Type: Neutral
Formula: C18H22N2O2S
SMILES:   s1c(ccc1C(O)=O)CNC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C18H22N2O2S/c21-18(22)17-7-6-16(23-17)12-19-15-8-10-20(11-9-15)13-14-4-2-1-3-5-14/h1-7,15,19H,8-13H2,(H,21,22)

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)=39.5889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.452 g/mol  logS: -3.27254  SlogP: 3.7333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568307  Sterimol/B1: 2.55789  Sterimol/B2: 3.58412  Sterimol/B3: 3.60551
  Sterimol/B4: 6.72402  Sterimol/L: 18.2248 
 
 Surface and Volume Properties
  Accessible surface: 607.17  Positive charged surface: 374.757  Negative charged surface: 232.413  Volume: 321.375
  Hydrophobic surface: 483.389  Hydrophilic surface: 123.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01033812
CHEMDIV-ZINC06806476