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IBS-ZINC00340412

 MMsINC code: MMs01734961
Type: Neutral
Formula: C15H13N3OS
SMILES:   s1c2CCCCc2c2c1nc(nc2O)-c1ccncc1
InChI:   InChI=1/C15H13N3OS/c19-14-12-10-3-1-2-4-11(10)20-15(12)18-13(17-14)9-5-7-16-8-6-9/h5-8H,1-4H2,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=46.9826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.355 g/mol  logS: -5.01831  SlogP: 3.33764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167258  Sterimol/B1: 2.87565  Sterimol/B2: 2.99545  Sterimol/B3: 3.26275
  Sterimol/B4: 5.61334  Sterimol/L: 15.5065 
 
 Surface and Volume Properties
  Accessible surface: 482.997  Positive charged surface: 326.298  Negative charged surface: 145.628  Volume: 257.125
  Hydrophobic surface: 385.048  Hydrophilic surface: 97.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.