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PUBCHEM-ZINC04823427

 MMsINC code: MMs03175450
Type: Neutral
Formula: C16H17N5O4S
SMILES:   S(Cc1ncccc1)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C16H17N5O4S/c22-5-10-12(23)13(24)16(25-10)21-8-20-11-14(21)18-7-19-15(11)26-6-9-3-1-2-4-17-9/h1-4,7-8,10,12-13,16,22-24H,5-6H2/t10-,12+,13+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=124.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.409 g/mol  logS: -2.92588  SlogP: 0.487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428312  Sterimol/B1: 2.6888  Sterimol/B2: 3.71603  Sterimol/B3: 4.85081
  Sterimol/B4: 6.35393  Sterimol/L: 18.4157 
 
 Surface and Volume Properties
  Accessible surface: 612.404  Positive charged surface: 430.025  Negative charged surface: 182.379  Volume: 322.625
  Hydrophobic surface: 340.405  Hydrophilic surface: 271.999
 
 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


MMs03175451
PUBCHEM-ZINC04823427