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ENAMINE-ZINC00169302

 MMsINC code: MMs01226075
Type: Neutral
Formula: C9H5FO2S
SMILES:   s1c2c(cc1C(O)=O)c(F)ccc2
InChI:   InChI=1/C9H5FO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.201 g/mol  logS: -3.30261  SlogP: 2.7386  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.88302e-08  Sterimol/B1: 2.18364  Sterimol/B2: 2.18636  Sterimol/B3: 3.35493
  Sterimol/B4: 4.81359  Sterimol/L: 11.7838 
 
 Surface and Volume Properties
  Accessible surface: 353.473  Positive charged surface: 149.106  Negative charged surface: 199.082  Volume: 158.375
  Hydrophobic surface: 251.546  Hydrophilic surface: 101.927
 
 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


MMs01226076
ENAMINE-ZINC00169302