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


ENAMINE-ZINC03355879

 MMsINC code: MMs01392629
Type: Neutral
Formula: C18H17N3O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCc1onc(n1)-c1ccccc1)=O
InChI:   InChI=1/C18H17N3O5S/c1-21(2)27(23,24)15-10-8-14(9-11-15)18(22)25-12-16-19-17(20-26-16)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3

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)=80.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.416 g/mol  logS: -5.24692  SlogP: 2.6103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446872  Sterimol/B1: 2.17323  Sterimol/B2: 3.82859  Sterimol/B3: 4.07251
  Sterimol/B4: 8.02662  Sterimol/L: 19.2832 
 
 Surface and Volume Properties
  Accessible surface: 647.776  Positive charged surface: 378.874  Negative charged surface: 268.901  Volume: 339.625
  Hydrophobic surface: 494.637  Hydrophilic surface: 153.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.