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PUBCHEM-ZINC05545807

 MMsINC code: MMs03303468
Type: Neutral
Formula: C19H19NO2S
SMILES:   S(=O)(=O)(NC(C)c1c2c(ccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C19H19NO2S/c1-14-10-12-17(13-11-14)23(21,22)20-15(2)18-9-5-7-16-6-3-4-8-19(16)18/h3-13,15,20H,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=51.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.432 g/mol  logS: -5.66977  SlogP: 4.28322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270284  Sterimol/B1: 3.05375  Sterimol/B2: 4.19534  Sterimol/B3: 4.53586
  Sterimol/B4: 7.91481  Sterimol/L: 12.7407 
 
 Surface and Volume Properties
  Accessible surface: 549.004  Positive charged surface: 286.769  Negative charged surface: 253.86  Volume: 314.125
  Hydrophobic surface: 462.083  Hydrophilic surface: 86.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.