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PUBCHEM-ZINC03870896

 MMsINC code: MMs03080025
Type: Neutral
Formula: C16H15N3O6S
SMILES:   [SH](=O)(=O)C/C(=C(/Nc1n2c(cc1C=O)C=CC=C2)\C(O)=O)/C=C\C(=O)
N
InChI:   InChI=1/C16H15N3O6S/c17-13(21)5-4-10(9-26(24)25)14(16(22)23)18-15-11(8-20)7-12-3-1-2-6-19(12)15/h1-8,18,26H,9H2,(H2,17,21)(H,22,23)/b5-4-,14-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.377 g/mol  logS: -2.97333  SlogP: 0.2016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197591  Sterimol/B1: 2.73379  Sterimol/B2: 4.92275  Sterimol/B3: 5.38715
  Sterimol/B4: 8.20928  Sterimol/L: 14.5052 
 
 Surface and Volume Properties
  Accessible surface: 553.086  Positive charged surface: 315.638  Negative charged surface: 237.448  Volume: 309.875
  Hydrophobic surface: 260.419  Hydrophilic surface: 292.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03080026
PUBCHEM-ZINC03870896