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ENAMINE-ZINC01895562

 MMsINC code: MMs01245398
Type: Neutral
Formula: C14H19N3OS
SMILES:   s1c2CCCc2c2c1nc(nc2NC(CC)CO)C
InChI:   InChI=1/C14H19N3OS/c1-3-9(7-18)17-13-12-10-5-4-6-11(10)19-14(12)16-8(2)15-13/h9,18H,3-7H2,1-2H3,(H,15,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=67.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.392 g/mol  logS: -3.55271  SlogP: 2.67116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110831  Sterimol/B1: 2.45336  Sterimol/B2: 4.88047  Sterimol/B3: 5.80284
  Sterimol/B4: 6.02173  Sterimol/L: 11.7883 
 
 Surface and Volume Properties
  Accessible surface: 499.208  Positive charged surface: 356.024  Negative charged surface: 138.438  Volume: 268.125
  Hydrophobic surface: 403.551  Hydrophilic surface: 95.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.