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ENAMINE-ZINC04218883

 MMsINC code: MMs01535946
Type: Neutral
Formula: C9H7FOS
SMILES:   S1c2c(cccc2F)C(=O)CC1
InChI:   InChI=1/C9H7FOS/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.218 g/mol  logS: -3.03693  SlogP: 2.5042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050551  Sterimol/B1: 2.87475  Sterimol/B2: 3.01027  Sterimol/B3: 3.33078
  Sterimol/B4: 5.02495  Sterimol/L: 10.0166 
 
 Surface and Volume Properties
  Accessible surface: 335.415  Positive charged surface: 173.611  Negative charged surface: 161.804  Volume: 156.5
  Hydrophobic surface: 260.655  Hydrophilic surface: 74.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.