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


ASINEX-ZINC00825715

 MMsINC code: MMs00182852
Type: Neutral
Formula: C25H24N2O2S
SMILES:   S1CC(=O)N(Cc2ccccc2)C1c1ccc(cc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H24N2O2S/c1-18(20-10-6-3-7-11-20)26-24(29)21-12-14-22(15-13-21)25-27(23(28)17-30-25)16-19-8-4-2-5-9-19/h2-15,18,25H,16-17H2,1H3,(H,26,29)/t18-,25-/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)=84.9081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -6.45561  SlogP: 5.4092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118493  Sterimol/B1: 3.52924  Sterimol/B2: 4.48113  Sterimol/B3: 5.14541
  Sterimol/B4: 6.93498  Sterimol/L: 17.4511 
 
 Surface and Volume Properties
  Accessible surface: 701.213  Positive charged surface: 386.377  Negative charged surface: 314.836  Volume: 408.75
  Hydrophobic surface: 573.485  Hydrophilic surface: 127.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.