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BACHEM-ZINC02528220

 MMsINC code: MMs00483487
Type: Neutral
Formula: C17H25NO4S
SMILES:   S(Cc1cc(C)c(cc1)C)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C17H25NO4S/c1-11-6-7-13(8-12(11)2)9-23-10-14(15(19)20)18-16(21)22-17(3,4)5/h6-8,14H,9-10H2,1-5H3,(H,18,21)(H,19,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=62.7436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.456 g/mol  logS: -4.52502  SlogP: 3.78094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754254  Sterimol/B1: 2.7834  Sterimol/B2: 3.75843  Sterimol/B3: 4.48073
  Sterimol/B4: 8.74694  Sterimol/L: 16.903 
 
 Surface and Volume Properties
  Accessible surface: 644.534  Positive charged surface: 412.857  Negative charged surface: 231.677  Volume: 332.625
  Hydrophobic surface: 444.084  Hydrophilic surface: 200.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00483488
BACHEM-ZINC02528220