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


COMGENEX-ZINC04527393

 MMsINC code: MMs01145397
Type: Neutral
Formula: C23H27N3O2S
SMILES:   s1c2n(C(C)c3ccccc3)c(cc2cc1)C(=O)N1CC(N(CC1)C(=O)CC)C
InChI:   InChI=1/C23H27N3O2S/c1-4-21(27)25-12-11-24(15-16(25)2)22(28)20-14-19-10-13-29-23(19)26(20)17(3)18-8-6-5-7-9-18/h5-10,13-14,16-17H,4,11-12,15H2,1-3H3/t16-,17-/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)=151.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -5.02697  SlogP: 4.4905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764777  Sterimol/B1: 3.26782  Sterimol/B2: 4.64044  Sterimol/B3: 5.49949
  Sterimol/B4: 5.99929  Sterimol/L: 18.0759 
 
 Surface and Volume Properties
  Accessible surface: 660.827  Positive charged surface: 403.361  Negative charged surface: 251.799  Volume: 400.875
  Hydrophobic surface: 559.534  Hydrophilic surface: 101.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.