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ENAMINE-ZINC03597698

 MMsINC code: MMs01520249
Type: Neutral
Formula: C14H20N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NCC(C)C)n1CC
InChI:   InChI=1/C14H20N4OS2/c1-4-18-13(11-6-5-7-20-11)16-17-14(18)21-9-12(19)15-8-10(2)3/h5-7,10H,4,8-9H2,1-3H3,(H,15,19)

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Potential Energy
Epot(MMFF94)=37.6451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.473 g/mol  logS: -5.03927  SlogP: 3.1572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232718  Sterimol/B1: 2.49267  Sterimol/B2: 2.5416  Sterimol/B3: 3.82763
  Sterimol/B4: 6.9102  Sterimol/L: 19.782 
 
 Surface and Volume Properties
  Accessible surface: 586.938  Positive charged surface: 356.933  Negative charged surface: 230.005  Volume: 305.75
  Hydrophobic surface: 414.23  Hydrophilic surface: 172.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.