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


IBS-ZINC02326565

MMsINC code: MMs01833162

Type: Neutral
Formula: C24H28N4O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1ccc(NC(=O)c2n[nH]c(c2)-c2c(cc(cc2O)C
)C)cc1
InChI:   InChI=1/C24H28N4O4S/c1-15-5-4-10-28(14-15)33(31,32)19-8-6-18(7-9-19)25-24(30)21-13-20(26-27-21)23-17(3)11-16(2)12-22(23)29/h6-9,11-13,15,29H,4-5,10,14H2,1-3H3,(H,25,30)(H,26,27)/t15-/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)=94.4935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -5.79438  SlogP: 4.07204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037506  Sterimol/B1: 3.48403  Sterimol/B2: 3.97434  Sterimol/B3: 5.14049
  Sterimol/B4: 5.43425  Sterimol/L: 23.3318 
 
 Surface and Volume Properties
  Accessible surface: 768.286  Positive charged surface: 482.921  Negative charged surface: 285.365  Volume: 434.375
  Hydrophobic surface: 557.81  Hydrophilic surface: 210.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.