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PUBCHEM-ZINC04823153

 MMsINC code: MMs03175381
Type: Neutral
Formula: C11H15N5O5S2
SMILES:   S1C(CO)C(O)C(OS(=O)(=O)C)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H15N5O5S2/c1-23(19,20)21-8-7(18)5(2-17)22-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.403 g/mol  logS: -2.38019  SlogP: -1.184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893224  Sterimol/B1: 2.22652  Sterimol/B2: 3.40017  Sterimol/B3: 4.50705
  Sterimol/B4: 6.70844  Sterimol/L: 14.9222 
 
 Surface and Volume Properties
  Accessible surface: 508.172  Positive charged surface: 333.172  Negative charged surface: 175  Volume: 280.5
  Hydrophobic surface: 197.03  Hydrophilic surface: 311.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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.