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ENAMINE-ZINC03293029

 MMsINC code: MMs01354305
Type: Neutral
Formula: C14H19N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CC(CCC2)C)n1N
InChI:   InChI=1/C14H19N5OS2/c1-10-4-2-6-18(8-10)12(20)9-22-14-17-16-13(19(14)15)11-5-3-7-21-11/h3,5,7,10H,2,4,6,8-9,15H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=55.5911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.472 g/mol  logS: -4.91716  SlogP: 2.071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181877  Sterimol/B1: 2.55554  Sterimol/B2: 3.48521  Sterimol/B3: 3.69404
  Sterimol/B4: 5.17898  Sterimol/L: 19.4715 
 
 Surface and Volume Properties
  Accessible surface: 580.541  Positive charged surface: 350.14  Negative charged surface: 230.401  Volume: 306.25
  Hydrophobic surface: 400.816  Hydrophilic surface: 179.725
 
 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.