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APOLLO-ZINC00154103

 MMsINC code: MMs00044250
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(C)c1cc(N)c(cc1C)C
InChI:   InChI=1/C9H13NO2S/c1-6-4-7(2)9(5-8(6)10)13(3,11)12/h4-5H,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=56.1321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.56739  SlogP: 1.28914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841861  Sterimol/B1: 2.99601  Sterimol/B2: 3.40633  Sterimol/B3: 3.77672
  Sterimol/B4: 5.18247  Sterimol/L: 11.1061 
 
 Surface and Volume Properties
  Accessible surface: 380.309  Positive charged surface: 209.493  Negative charged surface: 170.815  Volume: 181.75
  Hydrophobic surface: 265.024  Hydrophilic surface: 115.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.