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PUBCHEM-ZINC05857297

 MMsINC code: MMs03420395
Type: Neutral
Formula: C10H13N3O4S
SMILES:   S1CC(OC1COC(=O)C)N1C=CC(=NC1=O)N
InChI:   InChI=1/C10H13N3O4S/c1-6(14)16-4-9-17-8(5-18-9)13-3-2-7(11)12-10(13)15/h2-3,8-9H,4-5H2,1H3,(H2,11,12,15)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=28.9592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.297 g/mol  logS: -1.96817  SlogP: 0.2716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762689  Sterimol/B1: 2.0244  Sterimol/B2: 3.45703  Sterimol/B3: 3.47446
  Sterimol/B4: 7.15813  Sterimol/L: 13.1903 
 
 Surface and Volume Properties
  Accessible surface: 466.695  Positive charged surface: 302.53  Negative charged surface: 164.165  Volume: 231.875
  Hydrophobic surface: 266.714  Hydrophilic surface: 199.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.