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


ENAMINE-ZINC03478068

 MMsINC code: MMs01464497
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(OCC(=O)NC(CC)C)=O
InChI:   InChI=1/C22H26N2O5S/c1-4-14-24(19-11-7-6-8-12-19)30(27,28)20-13-9-10-18(15-20)22(26)29-16-21(25)23-17(3)5-2/h4,6-13,15,17H,1,5,14,16H2,2-3H3,(H,23,25)/t17-/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)=74.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -5.02902  SlogP: 3.1394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540964  Sterimol/B1: 3.02374  Sterimol/B2: 5.11079  Sterimol/B3: 5.44871
  Sterimol/B4: 5.60259  Sterimol/L: 20.8462 
 
 Surface and Volume Properties
  Accessible surface: 741.712  Positive charged surface: 437.354  Negative charged surface: 304.358  Volume: 407.375
  Hydrophobic surface: 525.011  Hydrophilic surface: 216.701
 
 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.