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PUBCHEM-ZINC05594789

 MMsINC code: MMs03317947
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)=77.3512 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: 0.109887  Sterimol/B1: 2.20672  Sterimol/B2: 2.2886  Sterimol/B3: 5.07696
  Sterimol/B4: 6.19785  Sterimol/L: 13.5749 
 
 Surface and Volume Properties
  Accessible surface: 456.185  Positive charged surface: 359.857  Negative charged surface: 96.3285  Volume: 228.5
  Hydrophobic surface: 166.676  Hydrophilic surface: 289.509
 
 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.