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PUBCHEM-ZINC05360626

 MMsINC code: MMs03248493
Type: Neutral
Formula: C18H15N3OS
SMILES:   s1cccc1C(n1nnc2c1cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C18H15N3OS/c1-22-14-10-8-13(9-11-14)18(17-7-4-12-23-17)21-16-6-3-2-5-15(16)19-20-21/h2-12,18H,1H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.404 g/mol  logS: -4.44352  SlogP: 4.2346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181453  Sterimol/B1: 2.53803  Sterimol/B2: 3.59805  Sterimol/B3: 4.74415
  Sterimol/B4: 8.53263  Sterimol/L: 15.0879 
 
 Surface and Volume Properties
  Accessible surface: 552.499  Positive charged surface: 297.405  Negative charged surface: 255.093  Volume: 303.25
  Hydrophobic surface: 499.94  Hydrophilic surface: 52.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.