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MAYBRIDGE-ZINC04362358

 MMsINC code: MMs02170829
Type: Neutral
Formula: C15H11N3O2S
SMILES:   s1c2cc(ccc2nc1)C(O\N=C(\N)/c1ccccc1)=O
InChI:   InChI=1/C15H11N3O2S/c16-14(10-4-2-1-3-5-10)18-20-15(19)11-6-7-12-13(8-11)21-9-17-12/h1-9H,(H2,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.338 g/mol  logS: -4.61334  SlogP: 2.7736  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.43405e-07  Sterimol/B1: 2.18489  Sterimol/B2: 2.18511  Sterimol/B3: 3.4493
  Sterimol/B4: 4.75053  Sterimol/L: 18.359 
 
 Surface and Volume Properties
  Accessible surface: 523.082  Positive charged surface: 270.192  Negative charged surface: 252.89  Volume: 265.25
  Hydrophobic surface: 364.593  Hydrophilic surface: 158.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.