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


ASINEX-ZINC04906841

 MMsINC code: MMs00401849
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(CC(=O)Nc1ccc(OC)cc1)CC(=O)NCC1OCCc2c1cccc2
InChI:   InChI=1/C21H24N2O5S/c1-27-17-8-6-16(7-9-17)23-21(25)14-29(26)13-20(24)22-12-19-18-5-3-2-4-15(18)10-11-28-19/h2-9,19H,10-14H2,1H3,(H,22,24)(H,23,25)/t19-,29+/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)=117.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.16498  SlogP: 1.90807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177765  Sterimol/B1: 3.26576  Sterimol/B2: 3.58265  Sterimol/B3: 4.19071
  Sterimol/B4: 5.50488  Sterimol/L: 24.3831 
 
 Surface and Volume Properties
  Accessible surface: 722.529  Positive charged surface: 498.045  Negative charged surface: 224.484  Volume: 384.75
  Hydrophobic surface: 591.541  Hydrophilic surface: 130.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.