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NCID-ZINC01670126

 MMsINC code: MMs02306215
Type: Neutral
Formula: C17H14N2O5S
SMILES:   S(O)(=O)(=O)c1c2c(c(NC(=O)c3ccc(N)cc3)cc1)c(O)ccc2
InChI:   InChI=1/C17H14N2O5S/c18-11-6-4-10(5-7-11)17(21)19-13-8-9-15(25(22,23)24)12-2-1-3-14(20)16(12)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)=98.6267 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: 0.0149277  Sterimol/B1: 2.39438  Sterimol/B2: 2.85956  Sterimol/B3: 3.6239
  Sterimol/B4: 7.27536  Sterimol/L: 16.6137 
 
 Surface and Volume Properties
  Accessible surface: 555.084  Positive charged surface: 281.776  Negative charged surface: 262.236  Volume: 299.125
  Hydrophobic surface: 322.307  Hydrophilic surface: 232.777
 
 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


MMs02306216
NCID-ZINC01670126