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ENAMINE-ZINC04218858

 MMsINC code: MMs01535912
Type: Neutral
Formula: C9H9FO2S
SMILES:   S(CCC(O)=O)c1ccccc1F
InChI:   InChI=1/C9H9FO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=19.3473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.233 g/mol  logS: -2.57902  SlogP: 2.3925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144479  Sterimol/B1: 2.37387  Sterimol/B2: 2.37632  Sterimol/B3: 3.26332
  Sterimol/B4: 4.91893  Sterimol/L: 13.2498 
 
 Surface and Volume Properties
  Accessible surface: 388.965  Positive charged surface: 197.913  Negative charged surface: 191.052  Volume: 173.375
  Hydrophobic surface: 257.621  Hydrophilic surface: 131.344
 
 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


MMs01535913
ENAMINE-ZINC04218858