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


PUBCHEM-ZINC06537082

 MMsINC code: MMs03787778
Type: Neutral
Formula: C13H14N2O4S
SMILES:   s1ccc(C(=O)N)c1NC(=O)C1CC=CCC1C(O)=O
InChI:   InChI=1/C13H14N2O4S/c14-10(16)9-5-6-20-12(9)15-11(17)7-3-1-2-4-8(7)13(18)19/h1-2,5-8H,3-4H2,(H2,14,16)(H,15,17)(H,18,19)/t7-,8+/m1/s1

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)=33.8108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.331 g/mol  logS: -1.7314  SlogP: 1.4525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14603  Sterimol/B1: 2.91936  Sterimol/B2: 3.38433  Sterimol/B3: 4.41146
  Sterimol/B4: 6.12091  Sterimol/L: 12.3151 
 
 Surface and Volume Properties
  Accessible surface: 474.374  Positive charged surface: 288.695  Negative charged surface: 185.679  Volume: 251.5
  Hydrophobic surface: 268.758  Hydrophilic surface: 205.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03787779
PUBCHEM-ZINC06537082