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PUBCHEM-ZINC05361598

 MMsINC code: MMs03248785
Type: Ionized
Formula: C7H9N2O3S-
SMILES:   S(=O)([O-])(=[NH])c1cc(cc(N)c1O)C
InChI:   InChI=1/C7H9N2O3S/c1-4-2-5(8)7(10)6(3-4)13(9,11)12/h2-3H,8H2,1H3,(H2-,9,10,11,12)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.226 g/mol  logS: -1.46873  SlogP: 0.25442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857868  Sterimol/B1: 2.52156  Sterimol/B2: 3.08652  Sterimol/B3: 3.35563
  Sterimol/B4: 6.45248  Sterimol/L: 10.2653 
 
 Surface and Volume Properties
  Accessible surface: 362.63  Positive charged surface: 186.232  Negative charged surface: 176.398  Volume: 164
  Hydrophobic surface: 181.054  Hydrophilic surface: 181.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 3  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
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Parent related molecule:


MMs03248784
PUBCHEM-ZINC05361598