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


ASINEX-ZINC04898584

 MMsINC code: MMs00398734
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S1CC(CC1=O)C(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)Cc1ccccc1
InChI:   InChI=1/C23H27N3O3S/c1-23(2,3)25-21(28)20(17-10-7-11-24-13-17)26(14-16-8-5-4-6-9-16)22(29)18-12-19(27)30-15-18/h4-11,13,18,20H,12,14-15H2,1-3H3,(H,25,28)/t18-,20-/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)=180.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.25541  SlogP: 3.7078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338792  Sterimol/B1: 2.76752  Sterimol/B2: 4.68244  Sterimol/B3: 7.71287
  Sterimol/B4: 8.23479  Sterimol/L: 14.2686 
 
 Surface and Volume Properties
  Accessible surface: 635.056  Positive charged surface: 383.531  Negative charged surface: 251.525  Volume: 403.625
  Hydrophobic surface: 438.077  Hydrophilic surface: 196.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.