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


PUBCHEM-ZINC05502362

 MMsINC code: MMs03289452
Type: Ionized
Formula: C10H13N2O3S-
SMILES:   S=C1NC(=O)C(CC)=C(N1)CC(C(=O)[O-])C
InChI:   InChI=1/C10H14N2O3S/c1-3-6-7(4-5(2)9(14)15)11-10(16)12-8(6)13/h5H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16)/p-1/t5-/m0/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)=-15.7008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.291 g/mol  logS: -2.70088  SlogP: -0.5691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213045  Sterimol/B1: 2.53292  Sterimol/B2: 2.55936  Sterimol/B3: 4.34184
  Sterimol/B4: 9.03694  Sterimol/L: 11.0103 
 
 Surface and Volume Properties
  Accessible surface: 432.007  Positive charged surface: 215.428  Negative charged surface: 216.579  Volume: 218.25
  Hydrophobic surface: 154.796  Hydrophilic surface: 277.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03289451
PUBCHEM-ZINC05502362