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


ENAMINE-ZINC03414227

 MMsINC code: MMs01427930
Type: Neutral
Formula: C21H26N2O6S
SMILES:   S(=O)(=O)(NC(C(=O)NCc1cc(C(OC)=O)c(OC)cc1)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C21H26N2O6S/c1-13-6-8-17(10-14(13)2)30(26,27)23-15(3)20(24)22-12-16-7-9-19(28-4)18(11-16)21(25)29-5/h6-11,15,23H,12H2,1-5H3,(H,22,24)/t15-/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)=80.3837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.513 g/mol  logS: -4.87049  SlogP: 2.34824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081932  Sterimol/B1: 3.21804  Sterimol/B2: 3.35088  Sterimol/B3: 4.59454
  Sterimol/B4: 9.32745  Sterimol/L: 17.1094 
 
 Surface and Volume Properties
  Accessible surface: 744.84  Positive charged surface: 490.684  Negative charged surface: 254.156  Volume: 399.5
  Hydrophobic surface: 569.29  Hydrophilic surface: 175.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.