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PUBCHEM-ZINC04774087

 MMsINC code: MMs03169183
Type: Neutral
Formula: C14H16N6O4S
SMILES:   S(C)c1ncnc2n(c3ncnc(N)c3c12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C14H16N6O4S/c1-25-13-7-6-10(15)16-3-17-11(6)20(12(7)18-4-19-13)14-9(23)8(22)5(2-21)24-14/h3-5,8-9,14,21-23H,2H2,1H3,(H2,15,16,17)/t5-,8+,9-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=89.0781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.386 g/mol  logS: -4.15214  SlogP: -0.6144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943323  Sterimol/B1: 2.25874  Sterimol/B2: 3.7259  Sterimol/B3: 4.37846
  Sterimol/B4: 9.29738  Sterimol/L: 14.2607 
 
 Surface and Volume Properties
  Accessible surface: 561.867  Positive charged surface: 414.269  Negative charged surface: 134.864  Volume: 301.125
  Hydrophobic surface: 239.482  Hydrophilic surface: 322.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03169184
PUBCHEM-ZINC04774087