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PUBCHEM-ZINC02996506

 MMsINC code: MMs02977255
Type: Neutral
Formula: C17H13N3O7S
SMILES:   S(=O)(=O)(NC(=O)C)c1ccc(cc1)-c1oc(cc1)C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C17H13N3O7S/c1-9(21)20-28(25,26)12-5-2-10(3-6-12)14-7-4-11(27-14)8-13-15(22)18-17(24)19-16(13)23/h2-8H,1H3,(H,20,21)(H2,18,19,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.8006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.371 g/mol  logS: -5.39039  SlogP: 0.5208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678993  Sterimol/B1: 2.44816  Sterimol/B2: 3.9824  Sterimol/B3: 6.49175
  Sterimol/B4: 6.60563  Sterimol/L: 17.265 
 
 Surface and Volume Properties
  Accessible surface: 606.53  Positive charged surface: 309.639  Negative charged surface: 296.89  Volume: 324.875
  Hydrophobic surface: 313.248  Hydrophilic surface: 293.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.