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


ENAMINE-ZINC06946412

 MMsINC code: MMs01716099
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)NCc1occc1
InChI:   InChI=1/C21H20N2O4S/c1-15-12-16-6-2-3-10-20(16)23(15)28(25,26)19-9-4-7-17(13-19)21(24)22-14-18-8-5-11-27-18/h2-11,13,15H,12,14H2,1H3,(H,22,24)/t15-/m0/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)=75.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -5.29898  SlogP: 3.61587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806488  Sterimol/B1: 2.35752  Sterimol/B2: 4.04554  Sterimol/B3: 4.71778
  Sterimol/B4: 7.94426  Sterimol/L: 18.4086 
 
 Surface and Volume Properties
  Accessible surface: 644.646  Positive charged surface: 338.807  Negative charged surface: 305.839  Volume: 360.625
  Hydrophobic surface: 519.014  Hydrophilic surface: 125.632
 
 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.