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


ASINEX-ZINC01332579

 MMsINC code: MMs00237989
Type: Neutral
Formula: C20H20N4O5S
SMILES:   S(=O)(=O)(NC1CC1)c1ccc(NC(=O)CN2C(=NOC2=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C20H20N4O5S/c1-13-2-4-14(5-3-13)19-22-29-20(26)24(19)12-18(25)21-15-8-10-17(11-9-15)30(27,28)23-16-6-7-16/h2-5,8-11,16,23H,6-7,12H2,1H3,(H,21,25)

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)=114.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.469 g/mol  logS: -5.4256  SlogP: 2.18822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546448  Sterimol/B1: 2.13709  Sterimol/B2: 3.82664  Sterimol/B3: 4.93757
  Sterimol/B4: 9.97154  Sterimol/L: 18.9714 
 
 Surface and Volume Properties
  Accessible surface: 694.394  Positive charged surface: 367.298  Negative charged surface: 327.096  Volume: 373.625
  Hydrophobic surface: 445.753  Hydrophilic surface: 248.641
 
 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.