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IBS-ZINC06659865

 MMsINC code: MMs01960206
Type: Neutral
Formula: C21H19NO6S
SMILES:   s1cccc1\C=C\1/Oc2c(ccc(OCC(=O)N3CCC(CC3)C(O)=O)c2)C/1=O
InChI:   InChI=1/C21H19NO6S/c23-19(22-7-5-13(6-8-22)21(25)26)12-27-14-3-4-16-17(10-14)28-18(20(16)24)11-15-2-1-9-29-15/h1-4,9-11,13H,5-8,12H2,(H,25,26)/b18-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.45 g/mol  logS: -4.77682  SlogP: 3.0663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0185137  Sterimol/B1: 3.22868  Sterimol/B2: 3.4944  Sterimol/B3: 3.74453
  Sterimol/B4: 6.54302  Sterimol/L: 21.8387 
 
 Surface and Volume Properties
  Accessible surface: 674.065  Positive charged surface: 387.939  Negative charged surface: 286.126  Volume: 363.25
  Hydrophobic surface: 494.283  Hydrophilic surface: 179.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01960207
IBS-ZINC06659865