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NCID-ZINC01669800

MMsINC code: MMs02305869

Type: Neutral
Formula: C17H14N2O5S
SMILES:   S(O)(=O)(=O)c1cc(O)c2cc(NC(=O)c3ccc(N)cc3)ccc2c1
InChI:   InChI=1/C17H14N2O5S/c18-12-4-1-10(2-5-12)17(21)19-13-6-3-11-7-14(25(22,23)24)9-16(20)15(11)8-13/h1-9,20H,18H2,(H,19,21)(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.374 g/mol  logS: -4.64175  SlogP: 2.0609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016916  Sterimol/B1: 2.10974  Sterimol/B2: 3.18663  Sterimol/B3: 3.64835
  Sterimol/B4: 5.7792  Sterimol/L: 19.056 
 
 Surface and Volume Properties
  Accessible surface: 572.876  Positive charged surface: 288.678  Negative charged surface: 272.811  Volume: 299.75
  Hydrophobic surface: 309.783  Hydrophilic surface: 263.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs02305870
NCID-ZINC01669800