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NCID-ZINC04896660

 MMsINC code: MMs02413717
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)=101.352 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: 0.145323  Sterimol/B1: 4.79656  Sterimol/B2: 5.52887  Sterimol/B3: 5.77166
  Sterimol/B4: 8.16467  Sterimol/L: 18.8184 
 
 Surface and Volume Properties
  Accessible surface: 797.822  Positive charged surface: 513.993  Negative charged surface: 283.828  Volume: 458.125
  Hydrophobic surface: 537.964  Hydrophilic surface: 259.858
 
 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.