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


PUBCHEM-ZINC05361598

 MMsINC code: MMs03248784
Type: Neutral
Formula: C7H10N2O3S
SMILES:   S(=O)(=O)(N)c1cc(cc(N)c1O)C
InChI:   InChI=1/C7H10N2O3S/c1-4-2-5(8)7(10)6(3-4)13(9,11)12/h2-3,10H,8H2,1H3,(H2,9,11,12)

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)=14.8938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.234 g/mol  logS: -1.44434  SlogP: -0.06978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905627  Sterimol/B1: 2.74185  Sterimol/B2: 3.01897  Sterimol/B3: 3.36866
  Sterimol/B4: 6.4303  Sterimol/L: 10.6691 
 
 Surface and Volume Properties
  Accessible surface: 371.789  Positive charged surface: 221.068  Negative charged surface: 150.721  Volume: 166.75
  Hydrophobic surface: 154.531  Hydrophilic surface: 217.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03248785
PUBCHEM-ZINC05361598