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


ENAMINE-ZINC03524096

 MMsINC code: MMs01490749
Type: Neutral
Formula: C23H29N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(=O)Nc2ccc(cc2)C)c(N2CCOCC2)cc1
InChI:   InChI=1/C23H29N3O4S/c1-18-5-7-19(8-6-18)24-23(27)21-17-20(31(28,29)26-11-3-2-4-12-26)9-10-22(21)25-13-15-30-16-14-25/h5-10,17H,2-4,11-16H2,1H3,(H,24,27)

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)=154.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.568 g/mol  logS: -4.71539  SlogP: 3.25852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864503  Sterimol/B1: 2.53286  Sterimol/B2: 3.61749  Sterimol/B3: 4.65471
  Sterimol/B4: 10.9891  Sterimol/L: 17.5244 
 
 Surface and Volume Properties
  Accessible surface: 717.351  Positive charged surface: 501.607  Negative charged surface: 215.744  Volume: 415.375
  Hydrophobic surface: 618.919  Hydrophilic surface: 98.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.