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ENAMINE-ZINC04601143

 MMsINC code: MMs01550296
Type: Neutral
Formula: C12H17N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC(CC)C)n1N
InChI:   InChI=1/C12H17N5OS2/c1-3-8(2)14-10(18)7-20-12-16-15-11(17(12)13)9-5-4-6-19-9/h4-6,8H,3,7,13H2,1-2H3,(H,14,18)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=46.2284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.434 g/mol  logS: -4.92342  SlogP: 1.7272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037065  Sterimol/B1: 2.29919  Sterimol/B2: 2.34466  Sterimol/B3: 5.01951
  Sterimol/B4: 5.4876  Sterimol/L: 18.5406 
 
 Surface and Volume Properties
  Accessible surface: 557.106  Positive charged surface: 317.316  Negative charged surface: 239.79  Volume: 282.625
  Hydrophobic surface: 352.036  Hydrophilic surface: 205.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.