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PUBCHEM-ZINC05846601

 MMsINC code: MMs03414014
Type: Neutral
Formula: C16H21N3OS
SMILES:   S(c1cc(cc(c1)C)C)c1nc(OC(CC)C)nc(N)c1
InChI:   InChI=1/C16H21N3OS/c1-5-12(4)20-16-18-14(17)9-15(19-16)21-13-7-10(2)6-11(3)8-13/h6-9,12H,5H2,1-4H3,(H2,17,18,19)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=15.0379 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: 0.234586  Sterimol/B1: 2.54024  Sterimol/B2: 3.20189  Sterimol/B3: 6.16837
  Sterimol/B4: 8.53232  Sterimol/L: 12.8624 
 
 Surface and Volume Properties
  Accessible surface: 591.993  Positive charged surface: 391.697  Negative charged surface: 200.296  Volume: 305
  Hydrophobic surface: 417.427  Hydrophilic surface: 174.566
 
 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.