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


NANOSIN-ZINC04716838

 MMsINC code: MMs02209473
Type: Neutral
Formula: C23H25NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1ccc(cc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C23H25NO4S/c25-22(26)18-1-5-20(6-2-18)24-29(27,28)21-7-3-19(4-8-21)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,24H,9-14H2,(H,25,26)/t15-,16+,17-,23-

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)=83.6314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.522 g/mol  logS: -7.8209  SlogP: 4.6534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114707  Sterimol/B1: 2.47065  Sterimol/B2: 4.84289  Sterimol/B3: 5.27893
  Sterimol/B4: 7.27781  Sterimol/L: 15.114 
 
 Surface and Volume Properties
  Accessible surface: 627.333  Positive charged surface: 397.625  Negative charged surface: 229.708  Volume: 374.125
  Hydrophobic surface: 451.612  Hydrophilic surface: 175.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02209474
NANOSIN-ZINC04716838