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


ENAMINE-ZINC04836480

 MMsINC code: MMs01556129
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OC(C(=O)NCc1ccccc1)C)=O
InChI:   InChI=1/C21H26N2O5S/c1-4-23(5-2)29(26,27)19-13-11-18(12-14-19)21(25)28-16(3)20(24)22-15-17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3,(H,22,24)/t16-/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)=59.4599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -4.60227  SlogP: 2.8452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370652  Sterimol/B1: 2.57083  Sterimol/B2: 3.75436  Sterimol/B3: 4.85639
  Sterimol/B4: 6.61612  Sterimol/L: 22.6131 
 
 Surface and Volume Properties
  Accessible surface: 718.744  Positive charged surface: 422.607  Negative charged surface: 296.137  Volume: 396.25
  Hydrophobic surface: 528.598  Hydrophilic surface: 190.146
 
 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.