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CHEMDIV-ZINC04134550

 MMsINC code: MMs00928545
Type: Neutral
Formula: C22H25NO3S
SMILES:   S(=O)(=O)(Nc1cc2c3CC(CCc3oc2cc1)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C22H25NO3S/c1-13-5-7-20-18(11-13)19-12-17(6-8-21(19)26-20)23-27(24,25)22-15(3)9-14(2)10-16(22)4/h6,8-10,12-13,23H,5,7,11H2,1-4H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=80.3128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -6.89094  SlogP: 5.2836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209475  Sterimol/B1: 2.23627  Sterimol/B2: 2.5665  Sterimol/B3: 5.97404
  Sterimol/B4: 9.54929  Sterimol/L: 13.8267 
 
 Surface and Volume Properties
  Accessible surface: 614.404  Positive charged surface: 404.41  Negative charged surface: 206.813  Volume: 365.625
  Hydrophobic surface: 515.171  Hydrophilic surface: 99.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.