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NIH-ZINC02857937

 MMsINC code: MMs02524479
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(=O)(=O)(NC(C)(C)C)c1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C13H19NO4S/c1-13(2,3)14-19(17,18)11-7-4-10(5-8-11)6-9-12(15)16/h4-5,7-8,14H,6,9H2,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.11728  SlogP: 1.78057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944454  Sterimol/B1: 2.85568  Sterimol/B2: 2.93749  Sterimol/B3: 4.88417
  Sterimol/B4: 5.59469  Sterimol/L: 15.9169 
 
 Surface and Volume Properties
  Accessible surface: 496.972  Positive charged surface: 296.384  Negative charged surface: 200.588  Volume: 261.25
  Hydrophobic surface: 280.254  Hydrophilic surface: 216.718
 
 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


MMs02524480
NIH-ZINC02857937