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


ASINEX-ZINC01376093

 MMsINC code: MMs00250853
Type: Neutral
Formula: C25H26N2O2S
SMILES:   s1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccccc1)c1cc(ccc1)C
InChI:   InChI=1/C25H26N2O2S/c1-18-9-7-14-21(17-18)27(25(29)22-15-8-16-30-22)23(19-10-3-2-4-11-19)24(28)26-20-12-5-6-13-20/h2-4,7-11,14-17,20,23H,5-6,12-13H2,1H3,(H,26,28)/t23-/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)=165.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -6.42586  SlogP: 5.59892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115602  Sterimol/B1: 3.06863  Sterimol/B2: 4.51207  Sterimol/B3: 5.48416
  Sterimol/B4: 9.3382  Sterimol/L: 15.6093 
 
 Surface and Volume Properties
  Accessible surface: 667.098  Positive charged surface: 433.32  Negative charged surface: 233.778  Volume: 407
  Hydrophobic surface: 626.346  Hydrophilic surface: 40.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.