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CHEMDIV-ZINC00215997

 MMsINC code: MMs00841842
Type: Neutral
Formula: C14H21NO4S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.391 g/mol  logS: -3.87267  SlogP: 1.96384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175311  Sterimol/B1: 2.11916  Sterimol/B2: 2.87701  Sterimol/B3: 5.49017
  Sterimol/B4: 7.66944  Sterimol/L: 13.5352 
 
 Surface and Volume Properties
  Accessible surface: 518.019  Positive charged surface: 301.611  Negative charged surface: 216.407  Volume: 278.75
  Hydrophobic surface: 292.117  Hydrophilic surface: 225.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00841843
CHEMDIV-ZINC00215997