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ENAMINE-ZINC03217715

 MMsINC code: MMs01311293
Type: Neutral
Formula: C15H19N5O4S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nncn1C
InChI:   InChI=1/C15H19N5O4S2/c1-19-11-16-18-15(19)25-10-14(21)17-12-2-4-13(5-3-12)26(22,23)20-6-8-24-9-7-20/h2-5,11H,6-10H2,1H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=75.1826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.48 g/mol  logS: -3.702  SlogP: 0.926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265803  Sterimol/B1: 2.25454  Sterimol/B2: 3.6394  Sterimol/B3: 3.66237
  Sterimol/B4: 6.05961  Sterimol/L: 20.3833 
 
 Surface and Volume Properties
  Accessible surface: 632.68  Positive charged surface: 430.579  Negative charged surface: 202.101  Volume: 337.875
  Hydrophobic surface: 443.379  Hydrophilic surface: 189.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.