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ASINEX-ZINC00255171

 MMsINC code: MMs00100445
Type: Neutral
Formula: C15H13N3OS
SMILES:   s1cccc1C(=O)N1CCCn2c3c(nc12)cccc3
InChI:   InChI=1/C15H13N3OS/c19-14(13-7-3-10-20-13)18-9-4-8-17-12-6-2-1-5-11(12)16-15(17)18/h1-3,5-7,10H,4,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.355 g/mol  logS: -4.32161  SlogP: 3.4147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214851  Sterimol/B1: 2.76368  Sterimol/B2: 3.06711  Sterimol/B3: 3.21355
  Sterimol/B4: 6.36876  Sterimol/L: 15.3872 
 
 Surface and Volume Properties
  Accessible surface: 488.332  Positive charged surface: 268.971  Negative charged surface: 219.361  Volume: 255
  Hydrophobic surface: 426.304  Hydrophilic surface: 62.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.