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BACHEM-ZINC02390934

 MMsINC code: MMs00483006
Type: Neutral
Formula: C15H21NO4S
SMILES:   S(Cc1ccccc1)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C15H21NO4S/c1-15(2,3)20-14(19)16-12(13(17)18)10-21-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=50.0026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.402 g/mol  logS: -3.57718  SlogP: 3.1641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723629  Sterimol/B1: 2.36911  Sterimol/B2: 2.72034  Sterimol/B3: 4.82373
  Sterimol/B4: 8.54535  Sterimol/L: 15.6089 
 
 Surface and Volume Properties
  Accessible surface: 592.93  Positive charged surface: 370.325  Negative charged surface: 222.605  Volume: 299
  Hydrophobic surface: 388.216  Hydrophilic surface: 204.714
 
 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


MMs00483007
BACHEM-ZINC02390934