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PUBCHEM-ZINC05845771

MMsINC code: MMs03413495

Type: Neutral
Formula: C16H21N3OS
SMILES:   S(c1cc(cc(c1)C)C)c1nc(N)cc(OC(CC)C)n1
InChI:   InChI=1/C16H21N3OS/c1-5-12(4)20-15-9-14(17)18-16(19-15)21-13-7-10(2)6-11(3)8-13/h6-9,12H,5H2,1-4H3,(H2,17,18,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=17.1247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.43 g/mol  logS: -5.93255  SlogP: 4.00414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11321  Sterimol/B1: 3.08353  Sterimol/B2: 3.67106  Sterimol/B3: 5.64627
  Sterimol/B4: 6.32458  Sterimol/L: 15.413 
 
 Surface and Volume Properties
  Accessible surface: 587.444  Positive charged surface: 388.929  Negative charged surface: 198.516  Volume: 304.625
  Hydrophobic surface: 419.493  Hydrophilic surface: 167.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.