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ALFAAESAR-ZINC00161495

 MMsINC code: MMs00020455
Type: Neutral
Formula: C9H7FS
SMILES:   s1cc(c2cc(F)ccc12)C
InChI:   InChI=1/C9H7FS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.219 g/mol  logS: -3.34076  SlogP: 3.34882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017809  Sterimol/B1: 2.19232  Sterimol/B2: 2.51236  Sterimol/B3: 2.99231
  Sterimol/B4: 5.64152  Sterimol/L: 10.1803 
 
 Surface and Volume Properties
  Accessible surface: 330.148  Positive charged surface: 143.796  Negative charged surface: 181.613  Volume: 150.75
  Hydrophobic surface: 330.148  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.