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


ASINEX-ZINC00914599

 MMsINC code: MMs00217637
Type: Neutral
Formula: C22H24N2O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2C)C)CCO)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H24N2O6S/c1-14-10-15(2)19-12-17(21(26)23-20(19)11-14)13-24(8-9-25)31(28,29)18-6-4-16(5-7-18)22(27)30-3/h4-7,10-12,25H,8-9,13H2,1-3H3,(H,23,26)

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)=82.3306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.508 g/mol  logS: -5.05971  SlogP: 2.10874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185595  Sterimol/B1: 2.50139  Sterimol/B2: 2.65395  Sterimol/B3: 5.7466
  Sterimol/B4: 9.3712  Sterimol/L: 15.1998 
 
 Surface and Volume Properties
  Accessible surface: 649.253  Positive charged surface: 425.119  Negative charged surface: 224.134  Volume: 401.375
  Hydrophobic surface: 461.287  Hydrophilic surface: 187.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.