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ASINEX-ZINC04934837

 MMsINC code: MMs00405306
Type: Neutral
Formula: C15H15N3OS
SMILES:   s1c2nc(nc(Nc3cc(O)ccc3)c2cc1CC)C
InChI:   InChI=1/C15H15N3OS/c1-3-12-8-13-14(16-9(2)17-15(13)20-12)18-10-5-4-6-11(19)7-10/h4-8,19H,3H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=55.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.371 g/mol  logS: -4.62975  SlogP: 4.01129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046878  Sterimol/B1: 2.18118  Sterimol/B2: 3.79134  Sterimol/B3: 3.79455
  Sterimol/B4: 7.06282  Sterimol/L: 15.1603 
 
 Surface and Volume Properties
  Accessible surface: 521.912  Positive charged surface: 319.698  Negative charged surface: 196.812  Volume: 269.875
  Hydrophobic surface: 395.929  Hydrophilic surface: 125.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.