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IBS-ZINC04833439

 MMsINC code: MMs01899432
Type: Neutral
Formula: C20H19NO3S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C20H19NO3S/c1-15-11-13-17(14-12-15)25(23,24)21-19-10-6-5-9-18(19)20(22)16-7-3-2-4-8-16/h2-14,20-22H,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=83.0988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -5.05956  SlogP: 3.97302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.380754  Sterimol/B1: 2.78748  Sterimol/B2: 4.70227  Sterimol/B3: 5.87897
  Sterimol/B4: 6.96262  Sterimol/L: 12.1922 
 
 Surface and Volume Properties
  Accessible surface: 523.251  Positive charged surface: 270.562  Negative charged surface: 252.689  Volume: 329.625
  Hydrophobic surface: 415.502  Hydrophilic surface: 107.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.