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NIH-ZINC00619051

 MMsINC code: MMs02522110
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(NC(C)C)c1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C12H17NO4S/c1-9(2)13-18(16,17)11-6-3-10(4-7-11)5-8-12(14)15/h3-4,6-7,9,13H,5,8H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.397729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -1.79007  SlogP: 1.39047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714288  Sterimol/B1: 3.08981  Sterimol/B2: 3.32187  Sterimol/B3: 3.86626
  Sterimol/B4: 5.72786  Sterimol/L: 16.0058 
 
 Surface and Volume Properties
  Accessible surface: 484.363  Positive charged surface: 283.87  Negative charged surface: 200.492  Volume: 248.625
  Hydrophobic surface: 267.145  Hydrophilic surface: 217.218
 
 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


MMs02522111
NIH-ZINC00619051