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


ENAMINE-ZINC03450134

 MMsINC code: MMs01449906
Type: Neutral
Formula: C23H24N2O5S
SMILES:   S(=O)(=O)(NC(C(C)C)C(OCC(=O)c1c2c([nH]c1)cccc2)=O)\C=C\c1ccc
cc1
InChI:   InChI=1/C23H24N2O5S/c1-16(2)22(25-31(28,29)13-12-17-8-4-3-5-9-17)23(27)30-15-21(26)19-14-24-20-11-7-6-10-18(19)20/h3-14,16,22,24-25H,15H2,1-2H3/b13-12+/t22-/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)=80.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.52 g/mol  logS: -4.96754  SlogP: 3.5087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830786  Sterimol/B1: 2.42495  Sterimol/B2: 3.71272  Sterimol/B3: 4.73405
  Sterimol/B4: 10.9344  Sterimol/L: 19.3318 
 
 Surface and Volume Properties
  Accessible surface: 733.073  Positive charged surface: 380.069  Negative charged surface: 346.767  Volume: 405.875
  Hydrophobic surface: 526.224  Hydrophilic surface: 206.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.