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


PUBCHEM-ZINC05721341

 MMsINC code: MMs03358958
Type: Neutral
Formula: C18H15N3O5S
SMILES:   S(\C(=C/c1oc(cc1)-c1cc(ccc1)C(OC)=O)\C(O)=O)c1nc([nH]n1)C
InChI:   InChI=1/C18H15N3O5S/c1-10-19-18(21-20-10)27-15(16(22)23)9-13-6-7-14(26-13)11-4-3-5-12(8-11)17(24)25-2/h3-9H,1-2H3,(H,22,23)(H,19,20,21)/b15-9+

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)=81.5274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.4 g/mol  logS: -6.4624  SlogP: 3.37752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336535  Sterimol/B1: 2.9196  Sterimol/B2: 4.2065  Sterimol/B3: 4.69177
  Sterimol/B4: 7.05098  Sterimol/L: 19.1902 
 
 Surface and Volume Properties
  Accessible surface: 649.8  Positive charged surface: 392.6  Negative charged surface: 257.2  Volume: 336.375
  Hydrophobic surface: 474.113  Hydrophilic surface: 175.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03358959
PUBCHEM-ZINC05721341