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IFLAB-ZINC02455266

 MMsINC code: MMs01989037
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(=O)(=O)(N(CCCC)CC)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H19NO4S/c1-3-5-10-14(4-2)19(17,18)12-8-6-11(7-9-12)13(15)16/h6-9H,3-5,10H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.63925  SlogP: 2.1955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134235  Sterimol/B1: 2.4848  Sterimol/B2: 2.55214  Sterimol/B3: 5.11681
  Sterimol/B4: 8.7021  Sterimol/L: 13.3466 
 
 Surface and Volume Properties
  Accessible surface: 503.75  Positive charged surface: 308.975  Negative charged surface: 194.774  Volume: 268.375
  Hydrophobic surface: 310.198  Hydrophilic surface: 193.552
 
 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


MMs01989038
IFLAB-ZINC02455266