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


ENAMINE-ZINC03204747

 MMsINC code: MMs01305483
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C21H24N2O5S/c1-14-12-23(13-15(2)28-14)29(26,27)20-9-7-17(8-10-20)21(25)22-19-6-4-5-18(11-19)16(3)24/h4-11,14-15H,12-13H2,1-3H3,(H,22,25)/t14-,15-/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)=108.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.5266  SlogP: 2.9394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994072  Sterimol/B1: 2.15866  Sterimol/B2: 4.4264  Sterimol/B3: 4.71758
  Sterimol/B4: 7.9049  Sterimol/L: 17.53 
 
 Surface and Volume Properties
  Accessible surface: 662.624  Positive charged surface: 391.183  Negative charged surface: 271.441  Volume: 379
  Hydrophobic surface: 480.302  Hydrophilic surface: 182.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.