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ENAMINE-ZINC05017332

 MMsINC code: MMs01575149
Type: Neutral
Formula: C13H18N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NC(CC)CC)[nH]n1
InChI:   InChI=1/C13H18N4OS2/c1-3-9(4-2)14-11(18)8-20-13-15-12(16-17-13)10-6-5-7-19-10/h5-7,9H,3-4,8H2,1-2H3,(H,14,18)(H,15,16,17)

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Potential Energy
Epot(MMFF94)=43.6675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.446 g/mol  logS: -5.14526  SlogP: 2.9301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576124  Sterimol/B1: 2.38255  Sterimol/B2: 2.93451  Sterimol/B3: 4.99431
  Sterimol/B4: 6.7008  Sterimol/L: 16.6326 
 
 Surface and Volume Properties
  Accessible surface: 572.065  Positive charged surface: 342.068  Negative charged surface: 229.997  Volume: 288.5
  Hydrophobic surface: 383.383  Hydrophilic surface: 188.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.