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PUBCHEM-ZINC01644949

 MMsINC code: MMs02817549
Type: Neutral
Formula: C8H11N3O2S
SMILES:   S(C)c1nc(N)c(cn1)COC(=O)C
InChI:   InChI=1/C8H11N3O2S/c1-5(12)13-4-6-3-10-8(14-2)11-7(6)9/h3H,4H2,1-2H3,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=-2.59678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.261 g/mol  logS: -2.33211  SlogP: 1.1102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198453  Sterimol/B1: 2.24146  Sterimol/B2: 2.38199  Sterimol/B3: 2.51269
  Sterimol/B4: 6.88875  Sterimol/L: 13.689 
 
 Surface and Volume Properties
  Accessible surface: 424.14  Positive charged surface: 267.609  Negative charged surface: 156.531  Volume: 190.25
  Hydrophobic surface: 236.948  Hydrophilic surface: 187.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.