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PUBCHEM-ZINC05557551

 MMsINC code: MMs03306144
Type: Neutral
Formula: C24H33NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(OCC)=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C24H33NO4S/c1-8-29-24(26)18-10-9-11-20(12-18)25-30(27,28)23-21(16(4)5)13-19(15(2)3)14-22(23)17(6)7/h9-17,25H,8H2,1-7H3

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Potential Energy
Epot(MMFF94)=129.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.597 g/mol  logS: -7.64184  SlogP: 6.0343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.362042  Sterimol/B1: 3.67302  Sterimol/B2: 4.50985  Sterimol/B3: 6.55312
  Sterimol/B4: 7.21132  Sterimol/L: 15.8736 
 
 Surface and Volume Properties
  Accessible surface: 701.909  Positive charged surface: 460.658  Negative charged surface: 241.25  Volume: 428.875
  Hydrophobic surface: 475.51  Hydrophilic surface: 226.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.