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PUBCHEM-ZINC04774172

 MMsINC code: MMs03169193
Type: Neutral
Formula: C15H18N6O4S2
SMILES:   S(C)c1nc(SC)nc2n(c3ncnc(N)c3c12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C15H18N6O4S2/c1-26-13-7-6-10(16)17-4-18-11(6)21(12(7)19-15(20-13)27-2)14-9(24)8(23)5(3-22)25-14/h4-5,8-9,14,22-24H,3H2,1-2H3,(H2,16,17,18)/t5-,8+,9-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=82.0073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.479 g/mol  logS: -5.77528  SlogP: 0.1075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721437  Sterimol/B1: 4.14188  Sterimol/B2: 4.18917  Sterimol/B3: 4.88577
  Sterimol/B4: 6.59335  Sterimol/L: 15.5297 
 
 Surface and Volume Properties
  Accessible surface: 603.984  Positive charged surface: 399.427  Negative charged surface: 193.271  Volume: 339.25
  Hydrophobic surface: 266.596  Hydrophilic surface: 337.388
 
 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


MMs03169194
PUBCHEM-ZINC04774172