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


FDA-ZINC03812930

 MMsINC code: MMs01725935
Type: Neutral
Formula: C17H18N2O5S
SMILES:   S(=O)(=O)(N)c1cc(cc(N2CCCC2)c1Oc1ccccc1)C(O)=O
InChI:   InChI=1/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)

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)=105.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -3.84339  SlogP: 2.4247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263035  Sterimol/B1: 3.05671  Sterimol/B2: 4.05352  Sterimol/B3: 5.64406
  Sterimol/B4: 7.71952  Sterimol/L: 12.5426 
 
 Surface and Volume Properties
  Accessible surface: 562.118  Positive charged surface: 351.48  Negative charged surface: 210.637  Volume: 316.375
  Hydrophobic surface: 341.826  Hydrophilic surface: 220.292
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01725936
FDA-ZINC03812930