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PUBCHEM-ZINC05306766

 MMsINC code: MMs03235876
Type: Neutral
Formula: C17H17NO2S
SMILES:   S(=O)(=O)(c1cc2c(N=C(C)C2(C)C)cc1)c1ccccc1
InChI:   InChI=1/C17H17NO2S/c1-12-17(2,3)15-11-14(9-10-16(15)18-12)21(19,20)13-7-5-4-6-8-13/h4-11H,1-3H3

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Potential Energy
Epot(MMFF94)=76.8689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -4.39984  SlogP: 3.903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125396  Sterimol/B1: 2.18238  Sterimol/B2: 4.60971  Sterimol/B3: 4.79489
  Sterimol/B4: 5.74701  Sterimol/L: 14.316 
 
 Surface and Volume Properties
  Accessible surface: 518.931  Positive charged surface: 278.363  Negative charged surface: 240.568  Volume: 284.375
  Hydrophobic surface: 413.748  Hydrophilic surface: 105.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.