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


IBS-ZINC02346452

 MMsINC code: MMs01838948
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)c2n[nH]c(c2)-c2cc(ccc2O)C)cc
1
InChI:   InChI=1/C23H26N4O4S/c1-16-6-11-22(28)19(14-16)20-15-21(26-25-20)23(29)24-17-7-9-18(10-8-17)32(30,31)27-12-4-2-3-5-13-27/h6-11,14-15,28H,2-5,12-13H2,1H3,(H,24,29)(H,25,26)

Download   format file 
Drug Similarity  |  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)=104.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -5.32046  SlogP: 3.90772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165965  Sterimol/B1: 3.09307  Sterimol/B2: 3.5841  Sterimol/B3: 3.58807
  Sterimol/B4: 5.83646  Sterimol/L: 23.5869 
 
 Surface and Volume Properties
  Accessible surface: 733.627  Positive charged surface: 455.431  Negative charged surface: 278.196  Volume: 412.5
  Hydrophobic surface: 541.073  Hydrophilic surface: 192.554
 
 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.