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PUBCHEM-ZINC06453304

 MMsINC code: MMs03741846
Type: Neutral
Formula: C20H21NO6S
SMILES:   S(=O)(=O)(NC(CC#CCOC)C(O)=O)c1ccc(cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H21NO6S/c1-26-14-4-3-5-19(20(22)23)21-28(24,25)18-12-8-16(9-13-18)15-6-10-17(27-2)11-7-15/h6-13,19,21H,5,14H2,1-2H3,(H,22,23)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.455 g/mol  logS: -4.64826  SlogP: 2.13361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449714  Sterimol/B1: 2.84541  Sterimol/B2: 4.57984  Sterimol/B3: 4.64749
  Sterimol/B4: 4.75201  Sterimol/L: 23.2529 
 
 Surface and Volume Properties
  Accessible surface: 675.402  Positive charged surface: 424.947  Negative charged surface: 240.905  Volume: 367
  Hydrophobic surface: 474.112  Hydrophilic surface: 201.29
 
 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


MMs03741847
PUBCHEM-ZINC06453304