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


NANOSIN-ZINC01506871

 MMsINC code: MMs02195250
Type: Neutral
Formula: C19H14FN3O5S
SMILES:   S(=O)(=O)(Nc1cc(F)ccc1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc
1
InChI:   InChI=1/C19H14FN3O5S/c20-14-2-1-3-16(12-14)22-29(27,28)18-10-6-15(7-11-18)21-19(24)13-4-8-17(9-5-13)23(25)26/h1-12,22H,(H,21,24)

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)=93.6406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.401 g/mol  logS: -6.10192  SlogP: 3.787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863483  Sterimol/B1: 2.43646  Sterimol/B2: 3.30791  Sterimol/B3: 5.53022
  Sterimol/B4: 7.43363  Sterimol/L: 17.4688 
 
 Surface and Volume Properties
  Accessible surface: 628.152  Positive charged surface: 268.634  Negative charged surface: 359.519  Volume: 340.75
  Hydrophobic surface: 428.831  Hydrophilic surface: 199.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.