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NCID-ZINC04896661

 MMsINC code: MMs02413718
Type: Neutral
Formula: C22H28N4O9S
SMILES:   S(CCC)c1ncnc2n(cnc12)C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(
=O)C
InChI:   InChI=1/C22H28N4O9S/c1-6-7-36-21-16-20(23-9-24-21)26(10-25-16)22-19(34-14(5)30)18(33-13(4)29)17(32-12(3)28)15(35-22)8-31-11(2)27/h9-10,15,17-19,22H,6-8H2,1-5H3/t15-,17+,18+,19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.551 g/mol  logS: -5.06192  SlogP: 1.6795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841198  Sterimol/B1: 4.43315  Sterimol/B2: 4.84262  Sterimol/B3: 7.10461
  Sterimol/B4: 7.8493  Sterimol/L: 19.2052 
 
 Surface and Volume Properties
  Accessible surface: 819.177  Positive charged surface: 539.647  Negative charged surface: 279.53  Volume: 459
  Hydrophobic surface: 575.949  Hydrophilic surface: 243.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.