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ASINEX-ZINC00841938

 MMsINC code: MMs00188245
Type: Neutral
Formula: C18H21NO6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1cc(OC)c(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C18H21NO6S/c1-12-4-7-14(8-5-12)26(22,23)19-15(11-18(20)21)13-6-9-16(24-2)17(10-13)25-3/h4-10,15,19H,11H2,1-3H3,(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.433 g/mol  logS: -3.4432  SlogP: 2.60202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126453  Sterimol/B1: 4.40337  Sterimol/B2: 4.46158  Sterimol/B3: 5.1304
  Sterimol/B4: 5.63634  Sterimol/L: 17.1692 
 
 Surface and Volume Properties
  Accessible surface: 613.984  Positive charged surface: 415.376  Negative charged surface: 198.608  Volume: 341.5
  Hydrophobic surface: 457.241  Hydrophilic surface: 156.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00188246
ASINEX-ZINC00841938