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PUBCHEM-ZINC06706808

 MMsINC code: MMs03843694
Type: Neutral
Formula: C24H21NO3S
SMILES:   S(=O)(=O)(Nc1ccc(Oc2cc(C)c(cc2)C)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H21NO3S/c1-17-7-11-23(15-18(17)2)28-22-12-9-21(10-13-22)25-29(26,27)24-14-8-19-5-3-4-6-20(19)16-24/h3-16,25H,1-2H3

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Potential Energy
Epot(MMFF94)=96.8356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.502 g/mol  logS: -7.65515  SlogP: 6.04974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608629  Sterimol/B1: 2.97449  Sterimol/B2: 4.89812  Sterimol/B3: 5.05737
  Sterimol/B4: 5.54547  Sterimol/L: 18.8258 
 
 Surface and Volume Properties
  Accessible surface: 668.047  Positive charged surface: 359.165  Negative charged surface: 299.376  Volume: 380.25
  Hydrophobic surface: 587.085  Hydrophilic surface: 80.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.