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ENAMINE-ZINC03597708

 MMsINC code: MMs01520253
Type: Neutral
Formula: C13H18N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NCCC)n1CC
InChI:   InChI=1/C13H18N4OS2/c1-3-7-14-11(18)9-20-13-16-15-12(17(13)4-2)10-6-5-8-19-10/h5-6,8H,3-4,7,9H2,1-2H3,(H,14,18)

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Potential Energy
Epot(MMFF94)=32.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.446 g/mol  logS: -4.8375  SlogP: 2.9112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147487  Sterimol/B1: 2.73353  Sterimol/B2: 2.79438  Sterimol/B3: 4.25084
  Sterimol/B4: 5.17925  Sterimol/L: 19.7735 
 
 Surface and Volume Properties
  Accessible surface: 566.776  Positive charged surface: 348.759  Negative charged surface: 218.017  Volume: 287.875
  Hydrophobic surface: 405.821  Hydrophilic surface: 160.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.