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


CHEMDIV-ZINC03656651

 MMsINC code: MMs00915189
Type: Neutral
Formula: C16H14N2O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(N(C)C)cc1)C(O)=O
InChI:   InChI=1/C16H14N2O2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16(19)20)9-14(13)21-15/h3-9H,1-2H3,(H,19,20)

Download   format file 
Drug Similarity  |  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)=72.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.366 g/mol  logS: -4.65246  SlogP: 3.7275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0040752  Sterimol/B1: 2.37678  Sterimol/B2: 2.51325  Sterimol/B3: 2.78536
  Sterimol/B4: 5.19378  Sterimol/L: 18.3546 
 
 Surface and Volume Properties
  Accessible surface: 528.035  Positive charged surface: 330.418  Negative charged surface: 197.617  Volume: 277.375
  Hydrophobic surface: 407.187  Hydrophilic surface: 120.848
 
 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


MMs00915190
CHEMDIV-ZINC03656651