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


IBS-ZINC02350848

 MMsINC code: MMs01840297
Type: Neutral
Formula: C20H20N4O7S
SMILES:   S(=O)(=O)(NNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC)c1ccc(NC(OC)=O)
cc1
InChI:   InChI=1/C20H20N4O7S/c1-3-24-15-7-5-4-6-14(15)17(25)16(19(24)27)18(26)22-23-32(29,30)13-10-8-12(9-11-13)21-20(28)31-2/h4-11,23,25H,3H2,1-2H3,(H,21,28)(H,22,26)

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)=116.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.467 g/mol  logS: -4.59844  SlogP: 1.5102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107596  Sterimol/B1: 2.40185  Sterimol/B2: 5.41451  Sterimol/B3: 5.7566
  Sterimol/B4: 7.08423  Sterimol/L: 18.8787 
 
 Surface and Volume Properties
  Accessible surface: 701.353  Positive charged surface: 412.412  Negative charged surface: 288.94  Volume: 390.25
  Hydrophobic surface: 442.304  Hydrophilic surface: 259.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.