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CHEMDIV-ZINC02184764

 MMsINC code: MMs00871345
Type: Neutral
Formula: C22H25NO3S
SMILES:   S(=O)(=O)(Nc1cc2c3CCCCc3oc2cc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H25NO3S/c1-22(2,3)15-8-11-17(12-9-15)27(24,25)23-16-10-13-21-19(14-16)18-6-4-5-7-20(18)26-21/h8-14,23H,4-7H2,1-3H3

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Potential Energy
Epot(MMFF94)=72.6079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -7.60044  SlogP: 5.40984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132515  Sterimol/B1: 3.64322  Sterimol/B2: 3.78336  Sterimol/B3: 4.39127
  Sterimol/B4: 7.57043  Sterimol/L: 15.6296 
 
 Surface and Volume Properties
  Accessible surface: 638.683  Positive charged surface: 408.852  Negative charged surface: 225.547  Volume: 367.5
  Hydrophobic surface: 492.991  Hydrophilic surface: 145.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.