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PUBCHEM-ZINC05885160

 MMsINC code: MMs03428518
Type: Neutral
Formula: C16H18F2N2OS
SMILES:   S(C(C)C)C=1NC(=O)C=C(N=1)C(CC)c1c(F)cccc1F
InChI:   InChI=1/C16H18F2N2OS/c1-4-10(15-11(17)6-5-7-12(15)18)13-8-14(21)20-16(19-13)22-9(2)3/h5-10H,4H2,1-3H3,(H,19,20,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=32.1731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.395 g/mol  logS: -5.80398  SlogP: 3.9697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.354635  Sterimol/B1: 2.52232  Sterimol/B2: 3.37248  Sterimol/B3: 6.84444
  Sterimol/B4: 8.11118  Sterimol/L: 12.3271 
 
 Surface and Volume Properties
  Accessible surface: 511.081  Positive charged surface: 292.447  Negative charged surface: 218.634  Volume: 292.875
  Hydrophobic surface: 344.727  Hydrophilic surface: 166.354
 
 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.