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


IBS-ZINC01834071

 MMsINC code: MMs01778305
Type: Ionized
Formula: C24H37N2O4S+
SMILES:   S(=O)(=O)(N(CC(O)C[NH+](CC(C)C)CC(C)C)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C24H36N2O4S/c1-19(2)15-25(16-20(3)4)17-22(27)18-26(21-11-13-23(30-5)14-12-21)31(28,29)24-9-7-6-8-10-24/h6-14,19-20,22,27H,15-18H2,1-5H3/p+1/t22-/m0/s1

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)=70.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.636 g/mol  logS: -4.30514  SlogP: 2.4483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101205  Sterimol/B1: 3.94826  Sterimol/B2: 4.71529  Sterimol/B3: 5.10011
  Sterimol/B4: 7.90686  Sterimol/L: 17.9036 
 
 Surface and Volume Properties
  Accessible surface: 752.77  Positive charged surface: 526.709  Negative charged surface: 226.061  Volume: 455.125
  Hydrophobic surface: 618.192  Hydrophilic surface: 134.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01778304
IBS-ZINC01834071