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ENAMINE-ZINC03221781

 MMsINC code: MMs01313861
Type: Neutral
Formula: C13H17N5OS
SMILES:   S(C(C(=O)Nc1ccc(cc1)CC)C)c1nc([nH]n1)N
InChI:   InChI=1/C13H17N5OS/c1-3-9-4-6-10(7-5-9)15-11(19)8(2)20-13-16-12(14)17-18-13/h4-8H,3H2,1-2H3,(H,15,19)(H3,14,16,17,18)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=55.7935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.379 g/mol  logS: -5.24192  SlogP: 2.06857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359291  Sterimol/B1: 3.16234  Sterimol/B2: 3.37162  Sterimol/B3: 3.73261
  Sterimol/B4: 4.19772  Sterimol/L: 19.349 
 
 Surface and Volume Properties
  Accessible surface: 548.748  Positive charged surface: 349.916  Negative charged surface: 198.832  Volume: 271.75
  Hydrophobic surface: 277.693  Hydrophilic surface: 271.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.