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


NIH-ZINC04410112

 MMsINC code: MMs02535575
Type: Neutral
Formula: C22H31N5O4S2
SMILES:   S(CC(=O)NC(C)C)c1nnc(n1CC1OCCC1)-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C22H31N5O4S2/c1-16(2)23-20(28)15-32-22-25-24-21(27(22)14-18-6-5-13-31-18)17-7-9-19(10-8-17)33(29,30)26-11-3-4-12-26/h7-10,16,18H,3-6,11-15H2,1-2H3,(H,23,28)/t18-/m0/s1

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)=79.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.653 g/mol  logS: -6.17414  SlogP: 2.7917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488175  Sterimol/B1: 2.45963  Sterimol/B2: 3.94373  Sterimol/B3: 4.99122
  Sterimol/B4: 9.22502  Sterimol/L: 22.0751 
 
 Surface and Volume Properties
  Accessible surface: 796.223  Positive charged surface: 540.257  Negative charged surface: 255.966  Volume: 451.875
  Hydrophobic surface: 586.124  Hydrophilic surface: 210.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.