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CHEMBRIDGE-ZINC04681850

 MMsINC code: MMs00776454
Type: Neutral
Formula: C16H21NO4S
SMILES:   s1c(ccc1C(=O)NC(CC(C)C)C(O)=O)C#CC(O)(C)C
InChI:   InChI=1/C16H21NO4S/c1-10(2)9-12(15(19)20)17-14(18)13-6-5-11(22-13)7-8-16(3,4)21/h5-6,10,12,21H,9H2,1-4H3,(H,17,18)(H,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=35.1456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.413 g/mol  logS: -4.39954  SlogP: 2.09961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693403  Sterimol/B1: 2.30446  Sterimol/B2: 4.05362  Sterimol/B3: 5.44497
  Sterimol/B4: 5.61288  Sterimol/L: 16.8862 
 
 Surface and Volume Properties
  Accessible surface: 611.22  Positive charged surface: 352.822  Negative charged surface: 258.398  Volume: 309
  Hydrophobic surface: 368.578  Hydrophilic surface: 242.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00776455
CHEMBRIDGE-ZINC04681850