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CHEMDIV-ZINC03636788

 MMsINC code: MMs00912749
Type: Neutral
Formula: C24H24N2O3S
SMILES:   S1C=2N(C(C(C(OCc3ccccc3)=O)=C(N=2)C)c2ccc(cc2)C)C(=O)C1CC
InChI:   InChI=1/C24H24N2O3S/c1-4-19-22(27)26-21(18-12-10-15(2)11-13-18)20(16(3)25-24(26)30-19)23(28)29-14-17-8-6-5-7-9-17/h5-13,19,21H,4,14H2,1-3H3/t19-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=74.0794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -7.01991  SlogP: 5.13902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186252  Sterimol/B1: 3.77351  Sterimol/B2: 4.69031  Sterimol/B3: 5.95119
  Sterimol/B4: 7.41874  Sterimol/L: 16.5205 
 
 Surface and Volume Properties
  Accessible surface: 656.491  Positive charged surface: 396.257  Negative charged surface: 260.234  Volume: 400.625
  Hydrophobic surface: 531.386  Hydrophilic surface: 125.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.