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PUBCHEM-ZINC05599721

 MMsINC code: MMs03319758
Type: Neutral
Formula: C16H15NO2S
SMILES:   S1C=2C(C=CC(=O)C=2CN(C)C)=C(O)c2c1cccc2
InChI:   InChI=1/C16H15NO2S/c1-17(2)9-12-13(18)8-7-11-15(19)10-5-3-4-6-14(10)20-16(11)12/h3-8,19H,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=102.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.367 g/mol  logS: -3.58732  SlogP: 3.016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.043085  Sterimol/B1: 2.46158  Sterimol/B2: 3.99011  Sterimol/B3: 4.68803
  Sterimol/B4: 5.4748  Sterimol/L: 13.8286 
 
 Surface and Volume Properties
  Accessible surface: 485.901  Positive charged surface: 317.05  Negative charged surface: 163.954  Volume: 268.375
  Hydrophobic surface: 394.175  Hydrophilic surface: 91.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03319759
PUBCHEM-ZINC05599721