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


ASINEX-ZINC01378568

 MMsINC code: MMs00251691
Type: Neutral
Formula: C20H26N2O3S
SMILES:   S1CC(CC1=O)C(=O)N(CC(=O)NC1CCCCC1)c1ccccc1C
InChI:   InChI=1/C20H26N2O3S/c1-14-7-5-6-10-17(14)22(20(25)15-11-19(24)26-13-15)12-18(23)21-16-8-3-2-4-9-16/h5-7,10,15-16H,2-4,8-9,11-13H2,1H3,(H,21,23)/t15-/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)=69.1417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.505 g/mol  logS: -4.45159  SlogP: 3.05662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124932  Sterimol/B1: 2.09999  Sterimol/B2: 3.5571  Sterimol/B3: 6.63534
  Sterimol/B4: 7.64037  Sterimol/L: 15.7954 
 
 Surface and Volume Properties
  Accessible surface: 626.322  Positive charged surface: 399.864  Negative charged surface: 226.458  Volume: 360.625
  Hydrophobic surface: 478.751  Hydrophilic surface: 147.571
 
 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.