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PUBCHEM-ZINC00410797

 MMsINC code: MMs02678371
Type: Neutral
Formula: C19H23NO3S
SMILES:   S(CC(OC1CCCCC1)=O)c1cc(nc2c1cc(OC)cc2)C
InChI:   InChI=1/C19H23NO3S/c1-13-10-18(16-11-15(22-2)8-9-17(16)20-13)24-12-19(21)23-14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=77.1384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.463 g/mol  logS: -5.2379  SlogP: 4.51982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0265602  Sterimol/B1: 2.01834  Sterimol/B2: 3.29277  Sterimol/B3: 3.70276
  Sterimol/B4: 10.2152  Sterimol/L: 18.2589 
 
 Surface and Volume Properties
  Accessible surface: 626.462  Positive charged surface: 433.568  Negative charged surface: 187.303  Volume: 334.875
  Hydrophobic surface: 540.448  Hydrophilic surface: 86.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.