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NCID-ZINC05103914

 MMsINC code: MMs02440258
Type: Neutral
Formula: C13H15N7O4S
SMILES:   S=C1NC(=NN1)c1c2c(ncnc2N)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H15N7O4S/c14-9-6-4(10-17-13(25)19-18-10)1-20(11(6)16-3-15-9)12-8(23)7(22)5(2-21)24-12/h1,3,5,7-8,12,21-23H,2H2,(H2,14,15,16)(H2,17,18,19,25)/t5-,7+,8-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=83.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.374 g/mol  logS: -3.08902  SlogP: -2.1402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684072  Sterimol/B1: 3.40993  Sterimol/B2: 3.83388  Sterimol/B3: 6.823
  Sterimol/B4: 6.84627  Sterimol/L: 13.7738 
 
 Surface and Volume Properties
  Accessible surface: 567.013  Positive charged surface: 364.284  Negative charged surface: 197.434  Volume: 297.875
  Hydrophobic surface: 140.68  Hydrophilic surface: 426.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02440259
NCID-ZINC05103914