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PUBCHEM-ZINC03870896

 MMsINC code: MMs03080026
Type: Ionized
Formula: C16H13N3O6S-2
SMILES:   S(=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/h1-8,18H,9H2,(H2,17,21)(H,22,23)(H,24,25)/p-2/b5-4-,14-10-

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Potential Energy
Epot(MMFF94)=66.6584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.361 g/mol  logS: -2.75283  SlogP: -0.8654  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0865547  Sterimol/B1: 3.61806  Sterimol/B2: 4.36335  Sterimol/B3: 5.73211
  Sterimol/B4: 6.11326  Sterimol/L: 14.99 
 
 Surface and Volume Properties
  Accessible surface: 545.742  Positive charged surface: 247.066  Negative charged surface: 298.676  Volume: 309.5
  Hydrophobic surface: 309.259  Hydrophilic surface: 236.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs03080025
PUBCHEM-ZINC03870896