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


PUBCHEM-ZINC06195062

 MMsINC code: MMs03597908
Type: Neutral
Formula: C21H18N2O7S
SMILES:   S1C(c2occc2)C(=O)N2C(\C(=C\c3occc3)\C(=N)C2C(OCC)=O)=C1C(OC)
=O
InChI:   InChI=1/C21H18N2O7S/c1-3-28-20(25)16-14(22)12(10-11-6-4-8-29-11)15-18(21(26)27-2)31-17(19(24)23(15)16)13-7-5-9-30-13/h4-10,16-17,22H,3H2,1-2H3/b12-10-,22-14+/t16-,17-/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)=6838.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.448 g/mol  logS: -6.81361  SlogP: 3.01787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144102  Sterimol/B1: 3.37288  Sterimol/B2: 4.43905  Sterimol/B3: 5.05073
  Sterimol/B4: 7.99805  Sterimol/L: 15.73 
 
 Surface and Volume Properties
  Accessible surface: 631.997  Positive charged surface: 376.423  Negative charged surface: 255.574  Volume: 375.875
  Hydrophobic surface: 450.533  Hydrophilic surface: 181.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.