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CHEMBRIDGE-ZINC00043460

 MMsINC code: MMs00584556
Type: Neutral
Formula: C17H15N3OS
SMILES:   s1c(C(=O)Nc2ccccc2)c(nc1Nc1ccccc1)C
InChI:   InChI=1/C17H15N3OS/c1-12-15(16(21)19-13-8-4-2-5-9-13)22-17(18-12)20-14-10-6-3-7-11-14/h2-11H,1H3,(H,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.393 g/mol  logS: -4.91287  SlogP: 4.44742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030692  Sterimol/B1: 2.29093  Sterimol/B2: 2.74026  Sterimol/B3: 3.23138
  Sterimol/B4: 8.53526  Sterimol/L: 16.8876 
 
 Surface and Volume Properties
  Accessible surface: 556.842  Positive charged surface: 315.937  Negative charged surface: 240.906  Volume: 290.75
  Hydrophobic surface: 477.912  Hydrophilic surface: 78.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.