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


PUBCHEM-ZINC05059453

 MMsINC code: MMs03194561
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1cc(ccc1)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C20H22N2O5S/c23-19(21-18-12-5-4-11-17(18)20(24)25)14-7-6-10-16(13-14)28(26,27)22-15-8-2-1-3-9-15/h4-7,10-13,15,22H,1-3,8-9H2,(H,21,23)(H,24,25)

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)=55.0943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -4.63339  SlogP: 3.2481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657236  Sterimol/B1: 2.69283  Sterimol/B2: 4.11526  Sterimol/B3: 4.506
  Sterimol/B4: 8.61428  Sterimol/L: 16.1119 
 
 Surface and Volume Properties
  Accessible surface: 640.292  Positive charged surface: 380.192  Negative charged surface: 260.1  Volume: 359.875
  Hydrophobic surface: 450.909  Hydrophilic surface: 189.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03194562
PUBCHEM-ZINC05059453