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


PUBCHEM-ZINC06251209

 MMsINC code: MMs03638693
Type: Neutral
Formula: C18H15N3O6S
SMILES:   s1cc(cc1)C1N(OC2C1C(=O)N(C2=O)c1cc(ccc1)C(O)=O)CC(=O)N
InChI:   InChI=1/C18H15N3O6S/c19-12(22)7-20-14(10-4-5-28-8-10)13-15(27-20)17(24)21(16(13)23)11-3-1-2-9(6-11)18(25)26/h1-6,8,13-15H,7H2,(H2,19,22)(H,25,26)/t13-,14+,15-/m0/s1

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)=120.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.399 g/mol  logS: -3.50757  SlogP: 0.8736  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0621582  Sterimol/B1: 2.71533  Sterimol/B2: 5.04611  Sterimol/B3: 5.53652
  Sterimol/B4: 6.11879  Sterimol/L: 17.0097 
 
 Surface and Volume Properties
  Accessible surface: 599.896  Positive charged surface: 310.154  Negative charged surface: 289.743  Volume: 332.75
  Hydrophobic surface: 337.801  Hydrophilic surface: 262.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03638694
PUBCHEM-ZINC06251209