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PUBCHEM-ZINC06116603

MMsINC code: MMs03545579

Type: Neutral
Formula: C17H13N3O6S
SMILES:   S(=O)(=O)(N)c1ccc(-n2nc(C(O)=O)c(C(O)=O)c2-c2ccccc2)cc1
InChI:   InChI=1/C17H13N3O6S/c18-27(25,26)12-8-6-11(7-9-12)20-15(10-4-2-1-3-5-10)13(16(21)22)14(19-20)17(23)24/h1-9H,(H,21,22)(H,23,24)(H2,18,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.3622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.372 g/mol  logS: -4.2523  SlogP: 1.5831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703775  Sterimol/B1: 2.54703  Sterimol/B2: 3.03476  Sterimol/B3: 3.21472
  Sterimol/B4: 10.6361  Sterimol/L: 14.9874 
 
 Surface and Volume Properties
  Accessible surface: 589.791  Positive charged surface: 286.804  Negative charged surface: 302.987  Volume: 315.625
  Hydrophobic surface: 257.58  Hydrophilic surface: 332.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03545580
PUBCHEM-ZINC06116603