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


ENAMINE-ZINC06167901

 MMsINC code: MMs01659163
Type: Neutral
Formula: C22H21N3O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)NCc1ncccc1
InChI:   InChI=1/C22H21N3O3S/c1-16-13-17-7-2-3-11-21(17)25(16)29(27,28)20-10-6-8-18(14-20)22(26)24-15-19-9-4-5-12-23-19/h2-12,14,16H,13,15H2,1H3,(H,24,26)/t16-/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)=90.8383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -4.44219  SlogP: 3.41787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791911  Sterimol/B1: 2.31309  Sterimol/B2: 4.28175  Sterimol/B3: 4.70451
  Sterimol/B4: 7.97654  Sterimol/L: 18.6325 
 
 Surface and Volume Properties
  Accessible surface: 665.97  Positive charged surface: 385.131  Negative charged surface: 280.839  Volume: 375.625
  Hydrophobic surface: 542.826  Hydrophilic surface: 123.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.