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


NANOSIN-ZINC01516561

 MMsINC code: MMs02198815
Type: Neutral
Formula: C18H16N2O5S
SMILES:   S1(=O)(=O)N=C(OC(=C1)c1ccccc1)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C18H16N2O5S/c1-2-24-17(21)14-8-10-15(11-9-14)19-18-20-26(22,23)12-16(25-18)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,19,20)

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)=67.1026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.401 g/mol  logS: -5.26566  SlogP: 2.9898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156709  Sterimol/B1: 2.55084  Sterimol/B2: 3.51583  Sterimol/B3: 3.80601
  Sterimol/B4: 6.00351  Sterimol/L: 20.4362 
 
 Surface and Volume Properties
  Accessible surface: 632.267  Positive charged surface: 337.179  Negative charged surface: 295.088  Volume: 325.375
  Hydrophobic surface: 451.182  Hydrophilic surface: 181.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.