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


ENAMINE-ZINC04563907

 MMsINC code: MMs01547716
Type: Neutral
Formula: C23H27N3O2S
SMILES:   S(CC(=O)NC(C(C)C)C)C1=Nc2c(cccc2)C(=O)N1Cc1ccc(cc1)C
InChI:   InChI=1/C23H27N3O2S/c1-15(2)17(4)24-21(27)14-29-23-25-20-8-6-5-7-19(20)22(28)26(23)13-18-11-9-16(3)10-12-18/h5-12,15,17H,13-14H2,1-4H3,(H,24,27)/t17-/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)=70.0271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -6.60565  SlogP: 4.79882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743737  Sterimol/B1: 2.18046  Sterimol/B2: 2.39082  Sterimol/B3: 5.82086
  Sterimol/B4: 12.1282  Sterimol/L: 16.8432 
 
 Surface and Volume Properties
  Accessible surface: 718.446  Positive charged surface: 448.144  Negative charged surface: 270.303  Volume: 404
  Hydrophobic surface: 567.281  Hydrophilic surface: 151.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.