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ASINEX-ZINC04853071

 MMsINC code: MMs00382759
Type: Neutral
Formula: C16H17N5O3S2
SMILES:   s1cc(nc1NC(=O)CSc1nc2cccnc2n1C)CC(OCC)=O
InChI:   InChI=1/C16H17N5O3S2/c1-3-24-13(23)7-10-8-25-15(18-10)20-12(22)9-26-16-19-11-5-4-6-17-14(11)21(16)2/h4-6,8H,3,7,9H2,1-2H3,(H,18,20,22)

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Potential Energy
Epot(MMFF94)=63.1017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.476 g/mol  logS: -5.69178  SlogP: 2.62037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0146264  Sterimol/B1: 2.77693  Sterimol/B2: 3.00796  Sterimol/B3: 3.8889
  Sterimol/B4: 7.43531  Sterimol/L: 21.772 
 
 Surface and Volume Properties
  Accessible surface: 670.931  Positive charged surface: 455.692  Negative charged surface: 215.239  Volume: 342.875
  Hydrophobic surface: 476.859  Hydrophilic surface: 194.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.