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PUBCHEM-ZINC04775764

 MMsINC code: MMs03169660
Type: Neutral
Formula: C18H21N5O5S2
SMILES:   S(Cc1ccccc1)C1C(OS(=O)(=O)C)C(OC1CO)n1c2ncnc(N)c2nc1
InChI:   InChI=1/C18H21N5O5S2/c1-30(25,26)28-14-15(29-8-11-5-3-2-4-6-11)12(7-24)27-18(14)23-10-22-13-16(19)20-9-21-17(13)23/h2-6,9-10,12,14-15,18,24H,7-8H2,1H3,(H2,19,20,21)/t12-,14+,15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=107.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.528 g/mol  logS: -4.49327  SlogP: 1.3069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11232  Sterimol/B1: 2.3799  Sterimol/B2: 2.51671  Sterimol/B3: 6.90648
  Sterimol/B4: 8.42634  Sterimol/L: 18.9617 
 
 Surface and Volume Properties
  Accessible surface: 665.221  Positive charged surface: 415.07  Negative charged surface: 250.151  Volume: 380
  Hydrophobic surface: 367.75  Hydrophilic surface: 297.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.