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PUBCHEM-ZINC06129883

 MMsINC code: MMs03550898
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)=63.9028 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: 0.10916  Sterimol/B1: 2.1058  Sterimol/B2: 2.54811  Sterimol/B3: 4.84697
  Sterimol/B4: 10.3217  Sterimol/L: 14.2029 
 
 Surface and Volume Properties
  Accessible surface: 600.945  Positive charged surface: 336.598  Negative charged surface: 264.347  Volume: 316
  Hydrophobic surface: 359.678  Hydrophilic surface: 241.267
 
 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


MMs03550899
PUBCHEM-ZINC06129883