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


PUBCHEM-ZINC01256990

 MMsINC code: MMs02791502
Type: Neutral
Formula: C14H10N2O2S
SMILES:   S=C=Nc1cc(ccc1)-c1cc(ccc1)C(=O)NO
InChI:   InChI=1/C14H10N2O2S/c17-14(16-18)12-5-1-3-10(7-12)11-4-2-6-13(8-11)15-9-19/h1-8,18H,(H,16,17)

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)=101.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.312 g/mol  logS: -5.05036  SlogP: 3.2069  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.18876e-07  Sterimol/B1: 2.33252  Sterimol/B2: 2.33348  Sterimol/B3: 2.54553
  Sterimol/B4: 6.6963  Sterimol/L: 17.7816 
 
 Surface and Volume Properties
  Accessible surface: 482.736  Positive charged surface: 199.388  Negative charged surface: 272.277  Volume: 244.5
  Hydrophobic surface: 247.899  Hydrophilic surface: 234.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.