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CHEMDIV-ZINC05071275

 MMsINC code: MMs00988137
Type: Neutral
Formula: C12H12FNO3S
SMILES:   S1(=O)(=O)CC(N(C(=O)C)c2ccc(F)cc2)C=C1
InChI:   InChI=1/C12H12FNO3S/c1-9(15)14(11-4-2-10(13)3-5-11)12-6-7-18(16,17)8-12/h2-7,12H,8H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=88.2219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.296 g/mol  logS: -2.3159  SlogP: 1.4893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157515  Sterimol/B1: 2.52436  Sterimol/B2: 3.28242  Sterimol/B3: 3.93993
  Sterimol/B4: 7.19324  Sterimol/L: 11.3488 
 
 Surface and Volume Properties
  Accessible surface: 429.977  Positive charged surface: 206.29  Negative charged surface: 223.686  Volume: 221.375
  Hydrophobic surface: 317.478  Hydrophilic surface: 112.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.