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CHEMBLOCK-ZINC01421036

 MMsINC code: MMs00518487
Type: Neutral
Formula: C17H16FNO2S
SMILES:   s1c(ccc1C(=O)NCc1ccccc1F)C#CC(O)(C)C
InChI:   InChI=1/C17H16FNO2S/c1-17(2,21)10-9-13-7-8-15(22-13)16(20)19-11-12-5-3-4-6-14(12)18/h3-8,21H,11H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=26.2134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.384 g/mol  logS: -4.90716  SlogP: 3.20601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428951  Sterimol/B1: 2.63483  Sterimol/B2: 3.16433  Sterimol/B3: 4.15054
  Sterimol/B4: 7.78909  Sterimol/L: 17.0214 
 
 Surface and Volume Properties
  Accessible surface: 595.829  Positive charged surface: 312.161  Negative charged surface: 283.668  Volume: 298.375
  Hydrophobic surface: 459.959  Hydrophilic surface: 135.87
 
 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: no related molecules available.