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PUBCHEM-ZINC00421049

 MMsINC code: MMs02680759
Type: Neutral
Formula: C17H17N3OS
SMILES:   S(CC)c1nnc(n1Cc1ccccc1)-c1ccc(O)cc1
InChI:   InChI=1/C17H17N3OS/c1-2-22-17-19-18-16(14-8-10-15(21)11-9-14)20(17)12-13-6-4-3-5-7-13/h3-11,21H,2,12H2,1H3

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Potential Energy
Epot(MMFF94)=67.1668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -5.91935  SlogP: 4.0774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976868  Sterimol/B1: 3.25744  Sterimol/B2: 3.58101  Sterimol/B3: 3.65082
  Sterimol/B4: 7.1917  Sterimol/L: 15.8033 
 
 Surface and Volume Properties
  Accessible surface: 543.319  Positive charged surface: 317.662  Negative charged surface: 225.657  Volume: 300.75
  Hydrophobic surface: 398.939  Hydrophilic surface: 144.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.