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


PUBCHEM-ZINC00580328

 MMsINC code: MMs02709462
Type: Neutral
Formula: C18H21N3O5S2
SMILES:   S1CCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C(C(=O)NO)C1(C)C
InChI:   InChI=1/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/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)=144.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.514 g/mol  logS: -3.7001  SlogP: 2.264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930123  Sterimol/B1: 2.13583  Sterimol/B2: 3.82865  Sterimol/B3: 4.97787
  Sterimol/B4: 6.89894  Sterimol/L: 18.4737 
 
 Surface and Volume Properties
  Accessible surface: 598.771  Positive charged surface: 370.931  Negative charged surface: 227.841  Volume: 360.125
  Hydrophobic surface: 381.614  Hydrophilic surface: 217.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.