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


CHEMDIV-ZINC03863501

 MMsINC code: MMs00916882
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S(Cc1cc(ccc1)C(O)=O)c1nc(cc(n1)C)C
InChI:   InChI=1/C14H14N2O2S/c1-9-6-10(2)16-14(15-9)19-8-11-4-3-5-12(7-11)13(17)18/h3-7H,8H2,1-2H3,(H,17,18)

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)=29.9371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -4.27496  SlogP: 3.35034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911395  Sterimol/B1: 2.12319  Sterimol/B2: 3.73958  Sterimol/B3: 5.05859
  Sterimol/B4: 7.17062  Sterimol/L: 15.8214 
 
 Surface and Volume Properties
  Accessible surface: 523.985  Positive charged surface: 305.459  Negative charged surface: 218.527  Volume: 257.875
  Hydrophobic surface: 365.986  Hydrophilic surface: 157.999
 
 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


MMs00916883
CHEMDIV-ZINC03863501