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IBS-ZINC05461155

 MMsINC code: MMs01950709
Type: Neutral
Formula: C15H14N6O2S
SMILES:   Sc1nnc(n1\N=C\c1ccc(O)cc1O)-c1n[nH]c2c1CCC2
InChI:   InChI=1/C15H14N6O2S/c22-9-5-4-8(12(23)6-9)7-16-21-14(19-20-15(21)24)13-10-2-1-3-11(10)17-18-13/h4-7,22-23H,1-3H2,(H,17,18)(H,20,24)/b16-7+

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Potential Energy
Epot(MMFF94)=124.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.383 g/mol  logS: -4.44444  SlogP: 1.73894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747975  Sterimol/B1: 2.61751  Sterimol/B2: 3.36882  Sterimol/B3: 5.14203
  Sterimol/B4: 7.83821  Sterimol/L: 16.3466 
 
 Surface and Volume Properties
  Accessible surface: 575.666  Positive charged surface: 362.794  Negative charged surface: 212.872  Volume: 298.625
  Hydrophobic surface: 324.003  Hydrophilic surface: 251.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.