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CHEMBLOCK-ZINC01076063

 MMsINC code: MMs00514328
Type: Neutral
Formula: C17H19NO6S
SMILES:   S(=O)(=O)(NCCc1cc(OC)c(OC)cc1)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C17H19NO6S/c1-23-15-7-6-12(10-16(15)24-2)8-9-18-25(21,22)14-5-3-4-13(11-14)17(19)20/h3-7,10-11,18H,8-9H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.406 g/mol  logS: -3.12239  SlogP: 1.92297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183153  Sterimol/B1: 2.6102  Sterimol/B2: 4.91911  Sterimol/B3: 6.25265
  Sterimol/B4: 6.65067  Sterimol/L: 15.5117 
 
 Surface and Volume Properties
  Accessible surface: 625.241  Positive charged surface: 401.165  Negative charged surface: 224.076  Volume: 324.125
  Hydrophobic surface: 426.789  Hydrophilic surface: 198.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00514329
CHEMBLOCK-ZINC01076063