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


ASINEX-ZINC04892082

 MMsINC code: MMs00396224
Type: Neutral
Formula: C23H30N2O2S
SMILES:   S(=O)(=O)(N\N=C(\C)/c1ccc(cc1)C1CCC(CC1)CC)c1ccc(cc1)C
InChI:   InChI=1/C23H30N2O2S/c1-4-19-7-9-21(10-8-19)22-13-11-20(12-14-22)18(3)24-25-28(26,27)23-15-5-17(2)6-16-23/h5-6,11-16,19,21,25H,4,7-10H2,1-3H3/b24-18+/t19-,21-

Download   format file 
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)=111.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.571 g/mol  logS: -8.27114  SlogP: 5.38132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513195  Sterimol/B1: 2.33981  Sterimol/B2: 4.67176  Sterimol/B3: 5.30381
  Sterimol/B4: 7.18666  Sterimol/L: 19.285 
 
 Surface and Volume Properties
  Accessible surface: 707.535  Positive charged surface: 438.634  Negative charged surface: 268.901  Volume: 398.5
  Hydrophobic surface: 596.299  Hydrophilic surface: 111.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.