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


PUBCHEM-ZINC06200489

 MMsINC code: MMs03607914
Type: Neutral
Formula: C17H23N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)N\N=C\c1ccc(cc1)C(O)=O)C1CCCCC1)C
InChI:   InChI=1/C17H23N3O5S/c1-26(24,25)20(15-5-3-2-4-6-15)12-16(21)19-18-11-13-7-9-14(10-8-13)17(22)23/h7-11,15H,2-6,12H2,1H3,(H,19,21)(H,22,23)/b18-11+

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)=84.6313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.453 g/mol  logS: -3.09483  SlogP: 1.4292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751324  Sterimol/B1: 2.33238  Sterimol/B2: 3.66491  Sterimol/B3: 4.7263
  Sterimol/B4: 8.4748  Sterimol/L: 17.8581 
 
 Surface and Volume Properties
  Accessible surface: 637.638  Positive charged surface: 397.462  Negative charged surface: 240.176  Volume: 341.375
  Hydrophobic surface: 416.603  Hydrophilic surface: 221.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03607915
PUBCHEM-ZINC06200489