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OTAVA-ZINC01926270

 MMsINC code: MMs02568227
Type: Neutral
Formula: C20H17NO7S
SMILES:   S(=O)(=O)(N(C(=O)C)c1cc2c(oc(C)c2C(=O)C)cc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C20H17NO7S/c1-11(22)19-12(2)28-18-9-6-15(10-17(18)19)21(13(3)23)29(26,27)16-7-4-14(5-8-16)20(24)25/h4-10H,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.422 g/mol  logS: -5.57568  SlogP: 3.38382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962062  Sterimol/B1: 3.38406  Sterimol/B2: 4.07362  Sterimol/B3: 4.92736
  Sterimol/B4: 8.05809  Sterimol/L: 15.3577 
 
 Surface and Volume Properties
  Accessible surface: 615.404  Positive charged surface: 294.437  Negative charged surface: 315.555  Volume: 355.75
  Hydrophobic surface: 394.979  Hydrophilic surface: 220.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02568228
OTAVA-ZINC01926270