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CHEMDIV-ZINC00039233

 MMsINC code: MMs00829647
Type: Neutral
Formula: C15H21NO4S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C15H21NO4S/c1-15(2,3)11-6-8-12(9-7-11)21(19,20)16-10-4-5-13(16)14(17)18/h6-9,13H,4-5,10H2,1-3H3,(H,17,18)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=63.4096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.402 g/mol  logS: -3.86624  SlogP: 2.2218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121142  Sterimol/B1: 3.14394  Sterimol/B2: 4.25257  Sterimol/B3: 4.30656
  Sterimol/B4: 5.27527  Sterimol/L: 14.11 
 
 Surface and Volume Properties
  Accessible surface: 531.425  Positive charged surface: 331.077  Negative charged surface: 200.348  Volume: 285.5
  Hydrophobic surface: 348.776  Hydrophilic surface: 182.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00829648
CHEMDIV-ZINC00039233