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CHEMDIV-ZINC00215997

 MMsINC code: MMs00841843
Type: Ionized
Formula: C14H20NO4S-
SMILES:   S(=O)(=O)(NCC(=O)[O-])c1cc(cc(C)c1C)C(C)(C)C
InChI:   InChI=1/C14H21NO4S/c1-9-6-11(14(3,4)5)7-12(10(9)2)20(18,19)15-8-13(16)17/h6-7,15H,8H2,1-5H3,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=44.3625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.383 g/mol  logS: -4.13312  SlogP: 0.62914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226711  Sterimol/B1: 2.05828  Sterimol/B2: 4.16039  Sterimol/B3: 4.84908
  Sterimol/B4: 8.55069  Sterimol/L: 11.2483 
 
 Surface and Volume Properties
  Accessible surface: 494.465  Positive charged surface: 276.536  Negative charged surface: 217.929  Volume: 279.75
  Hydrophobic surface: 301.927  Hydrophilic surface: 192.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00841842
CHEMDIV-ZINC00215997