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ENAMINE-ZINC05017563

 MMsINC code: MMs01575275
Type: Neutral
Formula: C15H20N4OS2
SMILES:   s1cccc1-c1nc(SC(C(=O)N2CCC(CC2)C)C)[nH]n1
InChI:   InChI=1/C15H20N4OS2/c1-10-5-7-19(8-6-10)14(20)11(2)22-15-16-13(17-18-15)12-4-3-9-21-12/h3-4,9-11H,5-8H2,1-2H3,(H,16,17,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=56.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.484 g/mol  logS: -5.57789  SlogP: 3.2723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039041  Sterimol/B1: 3.29788  Sterimol/B2: 3.41681  Sterimol/B3: 3.83664
  Sterimol/B4: 7.27338  Sterimol/L: 16.8126 
 
 Surface and Volume Properties
  Accessible surface: 573.372  Positive charged surface: 348.521  Negative charged surface: 224.851  Volume: 311.25
  Hydrophobic surface: 398.459  Hydrophilic surface: 174.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.