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


ENAMINE-ZINC03477688

 MMsINC code: MMs01464303
Type: Neutral
Formula: C24H25N3O6S
SMILES:   S1(=O)(=O)CC(N(Cc2ccccc2)C(=O)CN2C(=O)C3(NC2=O)CCOc2c3cccc2)
CC1
InChI:   InChI=1/C24H25N3O6S/c28-21(26(14-17-6-2-1-3-7-17)18-10-13-34(31,32)16-18)15-27-22(29)24(25-23(27)30)11-12-33-20-9-5-4-8-19(20)24/h1-9,18H,10-16H2,(H,25,30)/t18-,24+/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)=109.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.545 g/mol  logS: -4.49964  SlogP: 2.01  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112886  Sterimol/B1: 2.35076  Sterimol/B2: 3.22361  Sterimol/B3: 5.14142
  Sterimol/B4: 9.88711  Sterimol/L: 16.1845 
 
 Surface and Volume Properties
  Accessible surface: 700.084  Positive charged surface: 393.764  Negative charged surface: 306.32  Volume: 422.375
  Hydrophobic surface: 510.213  Hydrophilic surface: 189.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.