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ENAMINE-ZINC03515309

 MMsINC code: MMs01485734
Type: Neutral
Formula: C16H19N3OS
SMILES:   S(C(C(=O)NC1CCCC1)C)c1ncnc2c1cccc2
InChI:   InChI=1/C16H19N3OS/c1-11(15(20)19-12-6-2-3-7-12)21-16-13-8-4-5-9-14(13)17-10-18-16/h4-5,8-12H,2-3,6-7H2,1H3,(H,19,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=53.6769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.414 g/mol  logS: -4.92278  SlogP: 3.1692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451814  Sterimol/B1: 2.4249  Sterimol/B2: 3.73027  Sterimol/B3: 4.79267
  Sterimol/B4: 5.59845  Sterimol/L: 17.387 
 
 Surface and Volume Properties
  Accessible surface: 552.476  Positive charged surface: 357.645  Negative charged surface: 188.868  Volume: 291.875
  Hydrophobic surface: 414.876  Hydrophilic surface: 137.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.