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PUBCHEM-ZINC06129841

 MMsINC code: MMs03550858
Type: Neutral
Formula: C17H13N3O5S
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)/b14-8+

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Potential Energy
Epot(MMFF94)=71.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.373 g/mol  logS: -6.05007  SlogP: 3.28912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362149  Sterimol/B1: 2.94573  Sterimol/B2: 4.55223  Sterimol/B3: 4.69409
  Sterimol/B4: 6.21047  Sterimol/L: 18.2536 
 
 Surface and Volume Properties
  Accessible surface: 613.86  Positive charged surface: 338.248  Negative charged surface: 275.612  Volume: 316.875
  Hydrophobic surface: 381.159  Hydrophilic surface: 232.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03550859
PUBCHEM-ZINC06129841