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


ASINEX-ZINC00785486

 MMsINC code: MMs00163577
Type: Neutral
Formula: C22H27N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)c1cc(OC)ccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H27N3O5S/c1-16-6-8-20(9-7-16)31(28,29)25(18-4-3-5-19(14-18)30-2)15-21(26)24-12-10-17(11-13-24)22(23)27/h3-9,14,17H,10-13,15H2,1-2H3,(H2,23,27)

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)=100.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.54 g/mol  logS: -4.3006  SlogP: 1.92282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820011  Sterimol/B1: 2.26291  Sterimol/B2: 2.2907  Sterimol/B3: 5.51555
  Sterimol/B4: 13.165  Sterimol/L: 16.1016 
 
 Surface and Volume Properties
  Accessible surface: 711.429  Positive charged surface: 458.132  Negative charged surface: 253.297  Volume: 407.75
  Hydrophobic surface: 536.23  Hydrophilic surface: 175.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.