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ENAMINE-ZINC05017310

 MMsINC code: MMs01575135
Type: Neutral
Formula: C13H18N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NCCC(C)C)[nH]n1
InChI:   InChI=1/C13H18N4OS2/c1-9(2)5-6-14-11(18)8-20-13-15-12(16-17-13)10-4-3-7-19-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,14,18)(H,15,16,17)

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Potential Energy
Epot(MMFF94)=40.2404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.446 g/mol  logS: -5.64672  SlogP: 2.7876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164569  Sterimol/B1: 2.39328  Sterimol/B2: 3.69661  Sterimol/B3: 3.7372
  Sterimol/B4: 6.81941  Sterimol/L: 18.8113 
 
 Surface and Volume Properties
  Accessible surface: 582.322  Positive charged surface: 348.44  Negative charged surface: 233.883  Volume: 287.5
  Hydrophobic surface: 374.462  Hydrophilic surface: 207.86
 
 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.