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


PUBCHEM-ZINC01116210

 MMsINC code: MMs02773016
Type: Neutral
Formula: C20H20N4O4S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)\C=C\c2oc(cc2)C)cc1
InChI:   InChI=1/C20H20N4O4S/c1-13-12-19(22-15(3)21-13)24-29(26,27)18-9-5-16(6-10-18)23-20(25)11-8-17-7-4-14(2)28-17/h4-12H,1-3H3,(H,23,25)(H,21,22,24)/b11-8+

Download   format file 
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)=28.7552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.47 g/mol  logS: -5.10729  SlogP: 3.44756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718753  Sterimol/B1: 2.36164  Sterimol/B2: 4.29566  Sterimol/B3: 5.9909
  Sterimol/B4: 6.53624  Sterimol/L: 20.1296 
 
 Surface and Volume Properties
  Accessible surface: 693.881  Positive charged surface: 384.556  Negative charged surface: 309.325  Volume: 372.625
  Hydrophobic surface: 534.072  Hydrophilic surface: 159.809
 
 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.