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ENAMINE-ZINC04980060

 MMsINC code: MMs01571928
Type: Neutral
Formula: C18H18N2O5S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C18H18N2O5S/c1-25-13-6-8-14(9-7-13)26(23,24)20-17(18(21)22)10-12-11-19-16-5-3-2-4-15(12)16/h2-9,11,17,19-20H,10H2,1H3,(H,21,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -3.38835  SlogP: 2.15067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953808  Sterimol/B1: 2.90099  Sterimol/B2: 4.33148  Sterimol/B3: 4.57103
  Sterimol/B4: 4.83309  Sterimol/L: 16.9068 
 
 Surface and Volume Properties
  Accessible surface: 577.083  Positive charged surface: 346.54  Negative charged surface: 228.039  Volume: 329.375
  Hydrophobic surface: 399.73  Hydrophilic surface: 177.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01571929
ENAMINE-ZINC04980060