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PUBCHEM-ZINC06129883

 MMsINC code: MMs03550899
Type: Ionized
Formula: C17H11N3O5S-2
SMILES:   S(\C(=C\c1oc(cc1)-c1cc(ccc1)C(=O)[O-])\C(=O)[O-])c1nc([nH]n1
)C
InChI:   InChI=1/C17H13N3O5S/c1-9-18-17(20-19-9)26-14(16(23)24)8-12-5-6-13(25-12)10-3-2-4-11(7-10)15(21)22/h2-8H,1H3,(H,21,22)(H,23,24)(H,18,19,20)/p-2/b14-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.357 g/mol  logS: -6.57097  SlogP: 0.61972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156789  Sterimol/B1: 2.13161  Sterimol/B2: 4.18417  Sterimol/B3: 4.62469
  Sterimol/B4: 9.05741  Sterimol/L: 15.1417 
 
 Surface and Volume Properties
  Accessible surface: 610.652  Positive charged surface: 280.241  Negative charged surface: 330.411  Volume: 312.625
  Hydrophobic surface: 372.796  Hydrophilic surface: 237.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03550898
PUBCHEM-ZINC06129883