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SIAL-ZINC04531754

 MMsINC code: MMs03917974
Type: Neutral
Formula: C12H15NO3S
SMILES:   S(O)(=O)(=O)c1cc2c(N(C)C(=C)C2(C)C)cc1
InChI:   InChI=1/C12H15NO3S/c1-8-12(2,3)10-7-9(17(14,15)16)5-6-11(10)13(8)4/h5-7H,1H2,2-4H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=50.4854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -2.51155  SlogP: 1.6087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10739  Sterimol/B1: 2.17879  Sterimol/B2: 2.37451  Sterimol/B3: 4.87286
  Sterimol/B4: 6.74978  Sterimol/L: 12.5871 
 
 Surface and Volume Properties
  Accessible surface: 441.59  Positive charged surface: 249.332  Negative charged surface: 192.258  Volume: 229.875
  Hydrophobic surface: 257.379  Hydrophilic surface: 184.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03917975
SIAL-ZINC04531754