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


ENAMINE-ZINC03318027

 MMsINC code: MMs01368296
Type: Neutral
Formula: C24H27N3O4S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)\C=C\C(=O)NCC(N(C)C)c1ccccc1
InChI:   InChI=1/C24H27N3O4S/c1-27(2)23(20-7-4-3-5-8-20)18-25-24(28)15-12-19-10-13-22(14-11-19)32(29,30)26-17-21-9-6-16-31-21/h3-16,23,26H,17-18H2,1-2H3,(H,25,28)/b15-12+/t23-/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)=85.2758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.563 g/mol  logS: -5.06007  SlogP: 3.5523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444951  Sterimol/B1: 3.10636  Sterimol/B2: 3.57916  Sterimol/B3: 4.89576
  Sterimol/B4: 6.94731  Sterimol/L: 23.1803 
 
 Surface and Volume Properties
  Accessible surface: 776.853  Positive charged surface: 443.418  Negative charged surface: 333.435  Volume: 431.375
  Hydrophobic surface: 629.712  Hydrophilic surface: 147.141
 
 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


MMs01368297
ENAMINE-ZINC03318027