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


ALFAAESAR-ZINC00156300

 MMsINC code: MMs00020097
Type: Neutral
Formula: C9H10N2OS
SMILES:   S=C(Nc1ccc(cc1)C(=O)C)N
InChI:   InChI=1/C9H10N2OS/c1-6(12)7-2-4-8(5-3-7)11-9(10)13/h2-5H,1H3,(H3,10,11,13)

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)=58.6411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.258 g/mol  logS: -2.88152  SlogP: 1.5447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265931  Sterimol/B1: 2.65245  Sterimol/B2: 3.43546  Sterimol/B3: 3.45786
  Sterimol/B4: 4.24765  Sterimol/L: 13.0161 
 
 Surface and Volume Properties
  Accessible surface: 385.117  Positive charged surface: 208.936  Negative charged surface: 176.181  Volume: 180.75
  Hydrophobic surface: 195.647  Hydrophilic surface: 189.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.