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NCID-ZINC04824601

 MMsINC code: MMs02410325
Type: Neutral
Formula: C14H19N5O6S
SMILES:   S(OCC1OC(n2c3ncnc(N)c3nc2)C2OC(OC12)(C)C)(=O)(=O)C
InChI:   InChI=1/C14H19N5O6S/c1-14(2)24-9-7(4-22-26(3,20)21)23-13(10(9)25-14)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13H,4H2,1-3H3,(H2,15,16,17)/t7-,9+,10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.401 g/mol  logS: -3.08053  SlogP: -0.1023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144016  Sterimol/B1: 2.21827  Sterimol/B2: 3.911  Sterimol/B3: 4.40572
  Sterimol/B4: 8.04294  Sterimol/L: 15.9956 
 
 Surface and Volume Properties
  Accessible surface: 585.341  Positive charged surface: 376.684  Negative charged surface: 208.657  Volume: 314.25
  Hydrophobic surface: 275.133  Hydrophilic surface: 310.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.