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IBS-ZINC02226266

 MMsINC code: MMs01808643
Type: Ionized
Formula: C19H20NO4S+
SMILES:   s1ccc(C)c1\C=C\1/Oc2c(ccc(O)c2C[NH+]2CCOCC2)C/1=O
InChI:   InChI=1/C19H19NO4S/c1-12-4-9-25-17(12)10-16-18(22)13-2-3-15(21)14(19(13)24-16)11-20-5-7-23-8-6-20/h2-4,9-10,21H,5-8,11H2,1H3/p+1/b16-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -4.29222  SlogP: 2.05982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104966  Sterimol/B1: 2.82122  Sterimol/B2: 4.07359  Sterimol/B3: 5.77207
  Sterimol/B4: 7.11428  Sterimol/L: 14.5907 
 
 Surface and Volume Properties
  Accessible surface: 603.746  Positive charged surface: 399.842  Negative charged surface: 203.904  Volume: 331
  Hydrophobic surface: 498.69  Hydrophilic surface: 105.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs01808642
IBS-ZINC02226266