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PUBCHEM-ZINC05416899

 MMsINC code: MMs03262399
Type: Neutral
Formula: C17H19N5OS2
SMILES:   s1cc(nc1NC(=O)CSc1nncn1C(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C17H19N5OS2/c1-11(2)22-10-18-21-17(22)25-9-15(23)20-16-19-14(8-24-16)13-6-4-12(3)5-7-13/h4-8,10-11H,9H2,1-3H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=59.5539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.505 g/mol  logS: -6.49185  SlogP: 4.11722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012895  Sterimol/B1: 3.62203  Sterimol/B2: 3.62649  Sterimol/B3: 3.82048
  Sterimol/B4: 5.1405  Sterimol/L: 21.2869 
 
 Surface and Volume Properties
  Accessible surface: 653.739  Positive charged surface: 369.532  Negative charged surface: 284.207  Volume: 347.25
  Hydrophobic surface: 470.021  Hydrophilic surface: 183.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.