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PUBCHEM-ZINC06425442

 MMsINC code: MMs03724961
Type: Neutral
Formula: C11H14N4O5S
SMILES:   S(C)C1=NC(=O)C2=NC=C(NC2=N1)C(O)C(O)C(O)CO
InChI:   InChI=1/C11H14N4O5S/c1-21-11-14-9-6(10(20)15-11)12-2-4(13-9)7(18)8(19)5(17)3-16/h2,5,7-8,16-19H,3H2,1H3,(H,13,14,15,20)/t5-,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=87.9139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.322 g/mol  logS: -2.02687  SlogP: -2.3953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532591  Sterimol/B1: 2.93124  Sterimol/B2: 2.93492  Sterimol/B3: 4.26295
  Sterimol/B4: 5.84124  Sterimol/L: 16.6624 
 
 Surface and Volume Properties
  Accessible surface: 512.647  Positive charged surface: 308.436  Negative charged surface: 204.211  Volume: 259.875
  Hydrophobic surface: 186.59  Hydrophilic surface: 326.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.