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BACHEM-ZINC02528220

 MMsINC code: MMs00483488
Type: Ionized
Formula: C17H24NO4S-
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)/p-1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=44.5391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.448 g/mol  logS: -4.78547  SlogP: 2.44624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812663  Sterimol/B1: 2.81027  Sterimol/B2: 3.61379  Sterimol/B3: 3.96669
  Sterimol/B4: 9.20121  Sterimol/L: 16.072 
 
 Surface and Volume Properties
  Accessible surface: 638.245  Positive charged surface: 391.554  Negative charged surface: 246.69  Volume: 332.875
  Hydrophobic surface: 446.932  Hydrophilic surface: 191.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00483487
BACHEM-ZINC02528220