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


NCID-ZINC01593222

 MMsINC code: MMs02247544
Type: Neutral
Formula: C18H20N2O5S
SMILES:   S(=O)(=O)(NC(CCC(=O)Nc1ccccc1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H20N2O5S/c1-13-7-9-15(10-8-13)26(24,25)20-16(18(22)23)11-12-17(21)19-14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3,(H,19,21)(H,22,23)/t16-/m1/s1

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)=52.2045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -3.77274  SlogP: 2.14542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979645  Sterimol/B1: 2.06466  Sterimol/B2: 3.01445  Sterimol/B3: 5.25658
  Sterimol/B4: 10.6915  Sterimol/L: 15.5025 
 
 Surface and Volume Properties
  Accessible surface: 621.612  Positive charged surface: 344.323  Negative charged surface: 277.289  Volume: 338.5
  Hydrophobic surface: 423.652  Hydrophilic surface: 197.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02247545
NCID-ZINC01593222