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ASINEX-ZINC03682968

 MMsINC code: MMs00289869
Type: Neutral
Formula: C13H17NO4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C13H17NO4S/c1-10-5-7-14(8-6-10)19(17,18)12-4-2-3-11(9-12)13(15)16/h2-4,9-10H,5-8H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.53721  SlogP: 1.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729484  Sterimol/B1: 2.62968  Sterimol/B2: 3.86117  Sterimol/B3: 4.75855
  Sterimol/B4: 4.93491  Sterimol/L: 14.6308 
 
 Surface and Volume Properties
  Accessible surface: 488.067  Positive charged surface: 300.66  Negative charged surface: 187.407  Volume: 255.75
  Hydrophobic surface: 316.805  Hydrophilic surface: 171.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00289870
ASINEX-ZINC03682968