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PUBCHEM-ZINC05885001

 MMsINC code: MMs03428422
Type: Neutral
Formula: C15H17FN2OS
SMILES:   S(C(CC)C)C=1NC(=O)C=C(N=1)Cc1ccc(F)cc1
InChI:   InChI=1/C15H17FN2OS/c1-3-10(2)20-15-17-13(9-14(19)18-15)8-11-4-6-12(16)7-5-11/h4-7,9-10H,3,8H2,1-2H3,(H,17,18,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=19.3747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.378 g/mol  logS: -4.99378  SlogP: 3.26957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160207  Sterimol/B1: 2.18886  Sterimol/B2: 3.59562  Sterimol/B3: 5.16722
  Sterimol/B4: 7.62831  Sterimol/L: 13.3418 
 
 Surface and Volume Properties
  Accessible surface: 512.986  Positive charged surface: 295.329  Negative charged surface: 217.657  Volume: 274.5
  Hydrophobic surface: 363.536  Hydrophilic surface: 149.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.