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NCID-ZINC01760467

 MMsINC code: MMs02366980
Type: Neutral
Formula: C15H23NO4S
SMILES:   S(=O)(=O)(NCC(CCCC)CC)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C15H23NO4S/c1-3-5-7-12(4-2)11-16-21(19,20)14-9-6-8-13(10-14)15(17)18/h6,8-10,12,16H,3-5,7,11H2,1-2H3,(H,17,18)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.418 g/mol  logS: -3.98389  SlogP: 2.8795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13098  Sterimol/B1: 2.20507  Sterimol/B2: 3.95519  Sterimol/B3: 4.06241
  Sterimol/B4: 8.53812  Sterimol/L: 13.4567 
 
 Surface and Volume Properties
  Accessible surface: 581.717  Positive charged surface: 355.816  Negative charged surface: 225.901  Volume: 297.75
  Hydrophobic surface: 364.909  Hydrophilic surface: 216.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02366981
NCID-ZINC01760467