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


IBS-ZINC00780204

 MMsINC code: MMs01758060
Type: Neutral
Formula: C22H31N5O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C)C)C)c(OC
C)cc1
InChI:   InChI=1/C22H31N5O4S/c1-8-27(9-2)32(29,30)14-11-12-16(31-10-3)15(13-14)20-23-17-18(21(28)24-20)26(7)25-19(17)22(4,5)6/h11-13H,8-10H2,1-7H3,(H,23,24,28)

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)=69.1557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.587 g/mol  logS: -4.30659  SlogP: 3.3277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592423  Sterimol/B1: 2.27057  Sterimol/B2: 4.68618  Sterimol/B3: 5.51987
  Sterimol/B4: 8.11454  Sterimol/L: 17.8874 
 
 Surface and Volume Properties
  Accessible surface: 693.278  Positive charged surface: 470.437  Negative charged surface: 222.841  Volume: 433.25
  Hydrophobic surface: 463.357  Hydrophilic surface: 229.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.