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PUBCHEM-ZINC00335035

 MMsINC code: MMs02657559
Type: Ionized
Formula: C8H9NO2S
SMILES:   S(C)c1[n+](C)c(ccc1)C(=O)[O-]
InChI:   InChI=1/C8H9NO2S/c1-9-6(8(10)11)4-3-5-7(9)12-2/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.231 g/mol  logS: -1.71179  SlogP: -0.0443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809954  Sterimol/B1: 1.969  Sterimol/B2: 3.0218  Sterimol/B3: 3.10837
  Sterimol/B4: 6.83464  Sterimol/L: 11.234 
 
 Surface and Volume Properties
  Accessible surface: 358.785  Positive charged surface: 192.666  Negative charged surface: 166.119  Volume: 168.625
  Hydrophobic surface: 222.898  Hydrophilic surface: 135.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 1
  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:


MMs02657558
PUBCHEM-ZINC00335035