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ENAMINE-ZINC02654277

 MMsINC code: MMs01277644
Type: Neutral
Formula: C14H20N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)N(C(C)C)C(C)C)[nH]n1
InChI:   InChI=1/C14H20N4OS2/c1-9(2)18(10(3)4)12(19)8-21-14-15-13(16-17-14)11-6-5-7-20-11/h5-7,9-10H,8H2,1-4H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=88.1256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.473 g/mol  logS: -5.29015  SlogP: 3.2707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623436  Sterimol/B1: 2.38731  Sterimol/B2: 4.51613  Sterimol/B3: 5.21372
  Sterimol/B4: 5.80613  Sterimol/L: 16.6528 
 
 Surface and Volume Properties
  Accessible surface: 558.83  Positive charged surface: 310.956  Negative charged surface: 247.874  Volume: 302.25
  Hydrophobic surface: 345.042  Hydrophilic surface: 213.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.