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


IBS-ZINC02431187

 MMsINC code: MMs01861859
Type: Neutral
Formula: C23H26N4O5S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(NC(=O)c2n[nH]c(c2)-c2ccc(cc2O
)C)cc1
InChI:   InChI=1/C23H26N4O5S/c1-14-4-9-19(22(28)10-14)20-11-21(26-25-20)23(29)24-17-5-7-18(8-6-17)33(30,31)27-12-15(2)32-16(3)13-27/h4-11,15-16,28H,12-13H2,1-3H3,(H,24,29)(H,25,26)/t15-,16-/m1/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)=119.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.55 g/mol  logS: -5.31044  SlogP: 3.14092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186908  Sterimol/B1: 3.82298  Sterimol/B2: 3.85112  Sterimol/B3: 3.93055
  Sterimol/B4: 5.63534  Sterimol/L: 24.1026 
 
 Surface and Volume Properties
  Accessible surface: 755.824  Positive charged surface: 456.884  Negative charged surface: 298.94  Volume: 423.5
  Hydrophobic surface: 516.32  Hydrophilic surface: 239.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.