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APOLLO-ZINC00056832

 MMsINC code: MMs00042227
Type: Neutral
Formula: C13H14N2O2S
SMILES:   S(=O)(=O)(Nc1ccc(N)cc1)c1ccc(cc1)C
InChI:   InChI=1/C13H14N2O2S/c1-10-2-8-13(9-3-10)18(16,17)15-12-6-4-11(14)5-7-12/h2-9,15H,14H2,1H3

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Potential Energy
Epot(MMFF94)=38.3501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -3.24152  SlogP: 2.37802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13587  Sterimol/B1: 2.49717  Sterimol/B2: 3.47392  Sterimol/B3: 3.65566
  Sterimol/B4: 7.45579  Sterimol/L: 12.6895 
 
 Surface and Volume Properties
  Accessible surface: 463.473  Positive charged surface: 274.573  Negative charged surface: 188.9  Volume: 240.125
  Hydrophobic surface: 320.562  Hydrophilic surface: 142.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.