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


ASINEX-ZINC01188695

 MMsINC code: MMs00230464
Type: Neutral
Formula: C22H26N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N2CCCCC2)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C22H26N2O2S/c1-15-10-11-17-18(14-15)27-21(23-20(25)16-8-4-2-5-9-16)19(17)22(26)24-12-6-3-7-13-24/h2,4-5,8-9,15H,3,6-7,10-14H2,1H3,(H,23,25)/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)=78.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -5.7182  SlogP: 4.75124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807228  Sterimol/B1: 3.80746  Sterimol/B2: 3.9446  Sterimol/B3: 4.66054
  Sterimol/B4: 7.94312  Sterimol/L: 17.352 
 
 Surface and Volume Properties
  Accessible surface: 633.685  Positive charged surface: 418.839  Negative charged surface: 214.846  Volume: 371.625
  Hydrophobic surface: 561.156  Hydrophilic surface: 72.529
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.