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ENAMINE-ZINC03596421

 MMsINC code: MMs01520047
Type: Neutral
Formula: C14H20N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC(CC)C)n1CC
InChI:   InChI=1/C14H20N4OS2/c1-4-10(3)15-12(19)9-21-14-17-16-13(18(14)5-2)11-7-6-8-20-11/h6-8,10H,4-5,9H2,1-3H3,(H,15,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=36.3499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.473 g/mol  logS: -5.16471  SlogP: 3.2997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324234  Sterimol/B1: 2.41206  Sterimol/B2: 2.68654  Sterimol/B3: 4.76743
  Sterimol/B4: 6.66069  Sterimol/L: 18.5746 
 
 Surface and Volume Properties
  Accessible surface: 581.712  Positive charged surface: 350.17  Negative charged surface: 231.542  Volume: 306.875
  Hydrophobic surface: 414.791  Hydrophilic surface: 166.921
 
 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.