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


PUBCHEM-ZINC01477259

 MMsINC code: MMs02811733
Type: Neutral
Formula: C9H10N2O3S
SMILES:   SCC(NC(=O)c1cccnc1)C(O)=O
InChI:   InChI=1/C9H10N2O3S/c12-8(6-2-1-3-10-4-6)11-7(5-15)9(13)14/h1-4,7,15H,5H2,(H,11,12)(H,13,14)/t7-/m0/s1

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)=59.4579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.256 g/mol  logS: -1.25717  SlogP: 0.1944  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0721684  Sterimol/B1: 2.62528  Sterimol/B2: 3.40939  Sterimol/B3: 4.27057
  Sterimol/B4: 4.46504  Sterimol/L: 12.8263 
 
 Surface and Volume Properties
  Accessible surface: 411.597  Positive charged surface: 263.109  Negative charged surface: 148.488  Volume: 195.5
  Hydrophobic surface: 241.962  Hydrophilic surface: 169.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02811734
PUBCHEM-ZINC01477259