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OTAVA-ZINC02861045

 MMsINC code: MMs02580227
Type: Neutral
Formula: C16H25NO4S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(O)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C16H25NO4S/c1-11(2)10-14(15(18)19)17-22(20,21)13-8-6-12(7-9-13)16(3,4)5/h6-9,11,14,17H,10H2,1-5H3,(H,18,19)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=48.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.445 g/mol  logS: -4.7977  SlogP: 2.7617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171548  Sterimol/B1: 3.19581  Sterimol/B2: 3.49198  Sterimol/B3: 5.08402
  Sterimol/B4: 6.72707  Sterimol/L: 13.9902 
 
 Surface and Volume Properties
  Accessible surface: 534.256  Positive charged surface: 321.123  Negative charged surface: 213.133  Volume: 317
  Hydrophobic surface: 294.788  Hydrophilic surface: 239.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02580228
OTAVA-ZINC02861045