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CHEMDIV-ZINC06767000

 MMsINC code: MMs01016814
Type: Neutral
Formula: C24H24N2O3S
SMILES:   S(=O)(=O)(N1CCc2cc(ccc12)C(=O)NC(C)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C24H24N2O3S/c1-17-8-11-22(12-9-17)30(28,29)26-15-14-20-16-21(10-13-23(20)26)24(27)25-18(2)19-6-4-3-5-7-19/h3-13,16,18H,14-15H2,1-2H3,(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -6.02133  SlogP: 4.33289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801561  Sterimol/B1: 2.16385  Sterimol/B2: 3.09753  Sterimol/B3: 6.10809
  Sterimol/B4: 9.26401  Sterimol/L: 18.9964 
 
 Surface and Volume Properties
  Accessible surface: 700.759  Positive charged surface: 390.758  Negative charged surface: 310.001  Volume: 399.125
  Hydrophobic surface: 595.247  Hydrophilic surface: 105.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.