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


ASINEX-ZINC04719233

 MMsINC code: MMs00365102
Type: Ionized
Formula: C21H34NO4S-
SMILES:   S(=O)(=O)(NC(CC(C)C)C(=O)[O-])c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C21H35NO4S/c1-12(2)9-19(21(23)24)22-27(25,26)20-17(14(5)6)10-16(13(3)4)11-18(20)15(7)8/h10-15,19,22H,9H2,1-8H3,(H,23,24)/p-1/t19-/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)=63.7559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.572 g/mol  logS: -6.92475  SlogP: 3.4997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.414155  Sterimol/B1: 2.10928  Sterimol/B2: 5.45956  Sterimol/B3: 6.29959
  Sterimol/B4: 8.07332  Sterimol/L: 14.7749 
 
 Surface and Volume Properties
  Accessible surface: 626.078  Positive charged surface: 395.057  Negative charged surface: 231.021  Volume: 407.5
  Hydrophobic surface: 382.653  Hydrophilic surface: 243.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00365101
ASINEX-ZINC04719233