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


ASINEX-ZINC00869253

 MMsINC code: MMs00200920
Type: Neutral
Formula: C21H22N2O2S
SMILES:   s1cccc1C(NC(=O)C1CCCCC1)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C21H22N2O2S/c24-20-16(11-10-14-8-4-12-22-18(14)20)19(17-9-5-13-26-17)23-21(25)15-6-2-1-3-7-15/h4-5,8-13,15,19,24H,1-3,6-7H2,(H,23,25)/t19-/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)=75.0162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.18669  SlogP: 4.8833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104056  Sterimol/B1: 2.49946  Sterimol/B2: 4.05439  Sterimol/B3: 4.1573
  Sterimol/B4: 8.71553  Sterimol/L: 16.9066 
 
 Surface and Volume Properties
  Accessible surface: 609.636  Positive charged surface: 383.965  Negative charged surface: 220.704  Volume: 354.125
  Hydrophobic surface: 535.742  Hydrophilic surface: 73.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.