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SIAL-ZINC05018343

 MMsINC code: MMs03926733
Type: Neutral
Formula: C7H5FO2S
SMILES:   Sc1ccc(F)cc1C(O)=O
InChI:   InChI=1/C7H5FO2S/c8-4-1-2-6(11)5(3-4)7(9)10/h1-3,11H,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.179 g/mol  logS: -2.66724  SlogP: 1.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193886  Sterimol/B1: 2.27065  Sterimol/B2: 2.49791  Sterimol/B3: 3.85569
  Sterimol/B4: 4.90382  Sterimol/L: 9.75695 
 
 Surface and Volume Properties
  Accessible surface: 319.424  Positive charged surface: 153.068  Negative charged surface: 166.356  Volume: 138.125
  Hydrophobic surface: 191.22  Hydrophilic surface: 128.204
 
 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


MMs03926734
SIAL-ZINC05018343