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NCID-ZINC05030561

 MMsINC code: MMs02430628
Type: Neutral
Formula: C23H24N4O10S
SMILES:   S(=O)(=O)(N1C=Nc2n(cnc2C1=O)C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)
C)c1ccc(cc1)C
InChI:   InChI=1/C23H24N4O10S/c1-12-5-7-16(8-6-12)38(32,33)27-11-25-21-18(22(27)31)24-10-26(21)23-20(36-15(4)30)19(35-14(3)29)17(37-23)9-34-13(2)28/h5-8,10-11,17,19-20,23H,9H2,1-4H3/t17-,19+,20-,23-/m0/s1

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Potential Energy
Epot(MMFF94)=76.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.529 g/mol  logS: -4.88382  SlogP: 1.11542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837805  Sterimol/B1: 2.92316  Sterimol/B2: 3.98114  Sterimol/B3: 6.31565
  Sterimol/B4: 7.59952  Sterimol/L: 21.1373 
 
 Surface and Volume Properties
  Accessible surface: 805.272  Positive charged surface: 468.169  Negative charged surface: 337.102  Volume: 456.375
  Hydrophobic surface: 569.184  Hydrophilic surface: 236.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.