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ACROSORGANICS-ZINC00157468

 MMsINC code: MMs00005675
Type: Neutral
Formula: C5H4O2S
SMILES:   s1cccc1C(O)=O
InChI:   InChI=1/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.03946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.151 g/mol  logS: -1.16095  SlogP: 1.4463  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.79798e-07  Sterimol/B1: 2.18364  Sterimol/B2: 2.18636  Sterimol/B3: 3.02863
  Sterimol/B4: 4.24674  Sterimol/L: 9.29733 
 
 Surface and Volume Properties
  Accessible surface: 277.821  Positive charged surface: 115.217  Negative charged surface: 162.604  Volume: 107.125
  Hydrophobic surface: 175.754  Hydrophilic surface: 102.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules


MMs00005676
ACROSORGANICS-ZINC00157468