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PUBCHEM-ZINC04774537

 MMsINC code: MMs03169327
Type: Neutral
Formula: C11H15N5O3S
SMILES:   S(C)C1C(O)C(OC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C11H15N5O3S/c1-20-8-7(18)5(2-17)19-11(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)=80.1629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.339 g/mol  logS: -2.1571  SlogP: -0.5138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829831  Sterimol/B1: 2.4211  Sterimol/B2: 2.51221  Sterimol/B3: 4.14565
  Sterimol/B4: 8.39219  Sterimol/L: 13.7844 
 
 Surface and Volume Properties
  Accessible surface: 495.544  Positive charged surface: 373.882  Negative charged surface: 121.662  Volume: 253.125
  Hydrophobic surface: 229.464  Hydrophilic surface: 266.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.