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CHEMBRIDGE-ZINC00071112

 MMsINC code: MMs00585972
Type: Neutral
Formula: C17H13N3O3S
SMILES:   S\1c2n(nc(n2)-c2ccc(OC)cc2)C(=O)/C/1=C/c1oc(cc1)C
InChI:   InChI=1/C17H13N3O3S/c1-10-3-6-13(23-10)9-14-16(21)20-17(24-14)18-15(19-20)11-4-7-12(22-2)8-5-11/h3-9H,1-2H3/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.375 g/mol  logS: -6.58124  SlogP: 3.64212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00296723  Sterimol/B1: 2.08904  Sterimol/B2: 2.37761  Sterimol/B3: 2.51222
  Sterimol/B4: 7.09553  Sterimol/L: 20.2705 
 
 Surface and Volume Properties
  Accessible surface: 583.486  Positive charged surface: 329.996  Negative charged surface: 253.49  Volume: 301.375
  Hydrophobic surface: 474.109  Hydrophilic surface: 109.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.