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CHEMDIV-ZINC02503249

 MMsINC code: MMs00882969
Type: Neutral
Formula: C20H31NO3S
SMILES:   S(=O)(=O)(C1CCCCC1N1CCOCC1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H31NO3S/c1-20(2,3)16-8-10-17(11-9-16)25(22,23)19-7-5-4-6-18(19)21-12-14-24-15-13-21/h8-11,18-19H,4-7,12-15H2,1-3H3/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=144.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.538 g/mol  logS: -4.69044  SlogP: 3.4012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873759  Sterimol/B1: 2.63057  Sterimol/B2: 4.0477  Sterimol/B3: 4.81247
  Sterimol/B4: 6.09589  Sterimol/L: 16.7907 
 
 Surface and Volume Properties
  Accessible surface: 591.443  Positive charged surface: 425.144  Negative charged surface: 166.299  Volume: 358.5
  Hydrophobic surface: 491.881  Hydrophilic surface: 99.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00882970
CHEMDIV-ZINC02503249