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MAYBRIDGE-ZINC00155241

 MMsINC code: MMs02142836
Type: Neutral
Formula: C17H14N2OS
SMILES:   s1c(C(=O)c2ccccc2)c(nc1Nc1ccccc1)C
InChI:   InChI=1/C17H14N2OS/c1-12-16(15(20)13-8-4-2-5-9-13)21-17(18-12)19-14-10-6-3-7-11-14/h2-11H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -5.01569  SlogP: 4.42612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302843  Sterimol/B1: 1.969  Sterimol/B2: 2.74845  Sterimol/B3: 3.06056
  Sterimol/B4: 7.20553  Sterimol/L: 16.7894 
 
 Surface and Volume Properties
  Accessible surface: 527.162  Positive charged surface: 286.904  Negative charged surface: 240.258  Volume: 279
  Hydrophobic surface: 467.466  Hydrophilic surface: 59.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.