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


VITASM-ZINC04689772

 MMsINC code: MMs03956906
Type: Neutral
Formula: C18H11N3O5S
SMILES:   S1\C(=C/c2cccc([N+](=O)[O-])c2O)\C(=O)N(Cc2ccccc2C#N)C1=O
InChI:   InChI=1/C18H11N3O5S/c19-9-12-4-1-2-5-13(12)10-20-17(23)15(27-18(20)24)8-11-6-3-7-14(16(11)22)21(25)26/h1-8,22H,10H2/b15-8+

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)=90.7494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.368 g/mol  logS: -5.53178  SlogP: 3.67498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111986  Sterimol/B1: 2.53401  Sterimol/B2: 3.61511  Sterimol/B3: 6.40063
  Sterimol/B4: 7.12877  Sterimol/L: 15.6816 
 
 Surface and Volume Properties
  Accessible surface: 582.233  Positive charged surface: 245.402  Negative charged surface: 336.831  Volume: 318.75
  Hydrophobic surface: 290.964  Hydrophilic surface: 291.269
 
 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.