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


ENAMINE-ZINC03532884

 MMsINC code: MMs01494649
Type: Neutral
Formula: C20H24N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)NCc1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C20H24N2O3S/c1-16-10-12-17(13-11-16)15-21-20(23)19-9-5-6-14-22(19)26(24,25)18-7-3-2-4-8-18/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3,(H,21,23)/t19-/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)=80.5593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -4.46698  SlogP: 3.12102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976913  Sterimol/B1: 3.94799  Sterimol/B2: 4.40875  Sterimol/B3: 4.98017
  Sterimol/B4: 5.47806  Sterimol/L: 17.3339 
 
 Surface and Volume Properties
  Accessible surface: 618.148  Positive charged surface: 386.613  Negative charged surface: 231.535  Volume: 351.75
  Hydrophobic surface: 551.345  Hydrophilic surface: 66.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.