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PUBCHEM-ZINC05594787

 MMsINC code: MMs03317946
Type: Neutral
Formula: C10H12N4O4S
SMILES:   s1nc(c2ncnc(N)c12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H12N4O4S/c11-10-9-5(12-2-13-10)4(14-19-9)8-7(17)6(16)3(1-15)18-8/h2-3,6-8,15-17H,1H2,(H2,11,12,13)/t3-,6+,7+,8-/m0/s1

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Potential Energy
Epot(MMFF94)=67.1592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.296 g/mol  logS: -0.64715  SlogP: -1.082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869401  Sterimol/B1: 2.11609  Sterimol/B2: 2.90566  Sterimol/B3: 4.72236
  Sterimol/B4: 5.55117  Sterimol/L: 13.9283 
 
 Surface and Volume Properties
  Accessible surface: 462.567  Positive charged surface: 364.682  Negative charged surface: 97.8848  Volume: 228.625
  Hydrophobic surface: 176.399  Hydrophilic surface: 286.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: no related molecules available.