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


ASINEX-ZINC02064716

MMsINC code: MMs00262537

Type: Neutral
Formula: C21H20N2O5S
SMILES:   S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)Nc1ccc(cc1)C(OC)=O)C
InChI:   InChI=1/C21H20N2O5S/c1-28-21(27)13-7-9-14(10-8-13)22-18(24)17(11-12-29-2)23-19(25)15-5-3-4-6-16(15)20(23)26/h3-10,17H,11-12H2,1-2H3,(H,22,24)/t17-/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)=94.2976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -5.50654  SlogP: 2.8296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511291  Sterimol/B1: 3.32154  Sterimol/B2: 4.90259  Sterimol/B3: 5.51259
  Sterimol/B4: 7.2334  Sterimol/L: 18.5957 
 
 Surface and Volume Properties
  Accessible surface: 698.483  Positive charged surface: 405.279  Negative charged surface: 293.204  Volume: 373.375
  Hydrophobic surface: 528.477  Hydrophilic surface: 170.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.