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


IBS-ZINC02219486

 MMsINC code: MMs01806720
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)c2n[nH]c(c2)-c2cc(C)c(cc2O)C)
cc1
InChI:   InChI=1/C23H26N4O4S/c1-15-12-19(22(28)13-16(15)2)20-14-21(26-25-20)23(29)24-17-6-8-18(9-7-17)32(30,31)27-10-4-3-5-11-27/h6-9,12-14,28H,3-5,10-11H2,1-2H3,(H,24,29)(H,25,26)

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)=96.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -5.59261  SlogP: 3.82604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171919  Sterimol/B1: 2.72422  Sterimol/B2: 3.81656  Sterimol/B3: 3.97145
  Sterimol/B4: 5.88572  Sterimol/L: 23.5684 
 
 Surface and Volume Properties
  Accessible surface: 737.175  Positive charged surface: 456.968  Negative charged surface: 280.207  Volume: 413.625
  Hydrophobic surface: 540.458  Hydrophilic surface: 196.717
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.