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NCID-ZINC05104182

 MMsINC code: MMs02440527
Type: Neutral
Formula: C15H19N5O4S
SMILES:   S(C(=O)C1OC(n2c3ncnc(N)c3nc2)C2OC(OC12)(C)C)CC
InChI:   InChI=1/C15H19N5O4S/c1-4-25-14(21)10-8-9(24-15(2,3)23-8)13(22-10)20-6-19-7-11(16)17-5-18-12(7)20/h5-6,8-10,13H,4H2,1-3H3,(H2,16,17,18)/t8-,9-,10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.414 g/mol  logS: -4.4212  SlogP: 1.2012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143757  Sterimol/B1: 3.2923  Sterimol/B2: 3.32863  Sterimol/B3: 4.97123
  Sterimol/B4: 7.55886  Sterimol/L: 15.7688 
 
 Surface and Volume Properties
  Accessible surface: 588.849  Positive charged surface: 415.735  Negative charged surface: 173.114  Volume: 317
  Hydrophobic surface: 294.27  Hydrophilic surface: 294.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1
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Ions/Tautomers related molecules: no related molecules available.