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


ASINEX-ZINC04665338

 MMsINC code: MMs00358575
Type: Neutral
Formula: C21H35NO4S
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)/t19-/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)=97.9443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.58 g/mol  logS: -6.6643  SlogP: 4.8344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204601  Sterimol/B1: 4.52317  Sterimol/B2: 5.11883  Sterimol/B3: 5.84322
  Sterimol/B4: 5.8682  Sterimol/L: 16.0535 
 
 Surface and Volume Properties
  Accessible surface: 629.268  Positive charged surface: 429.026  Negative charged surface: 200.242  Volume: 402
  Hydrophobic surface: 392.702  Hydrophilic surface: 236.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00358576
ASINEX-ZINC04665338