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PUBCHEM-ZINC00481467

 MMsINC code: MMs02690235
Type: Ionized
Formula: C9H8NO3S-
SMILES:   S(CC(=O)C)c1cccnc1C(=O)[O-]
InChI:   InChI=1/C9H9NO3S/c1-6(11)5-14-7-3-2-4-10-8(7)9(12)13/h2-4H,5H2,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.233 g/mol  logS: -1.86962  SlogP: 0.1262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0868657  Sterimol/B1: 2.5439  Sterimol/B2: 2.9403  Sterimol/B3: 4.10432
  Sterimol/B4: 6.12908  Sterimol/L: 11.4896 
 
 Surface and Volume Properties
  Accessible surface: 390.29  Positive charged surface: 189.435  Negative charged surface: 200.855  Volume: 184.125
  Hydrophobic surface: 222.773  Hydrophilic surface: 167.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02690234
PUBCHEM-ZINC00481467