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TOSLAB-ZINC04476006

 MMsINC code: MMs03948594
Type: Neutral
Formula: C5H2N6O2S
SMILES:   S=C1N=C(N=N1)c1nc[nH]c1[N+](=O)[O-]
InChI:   InChI=1/C5H2N6O2S/c12-11(13)4-2(6-1-7-4)3-8-5(14)10-9-3/h1H,(H,6,7)

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Potential Energy
Epot(MMFF94)=48.6346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.177 g/mol  logS: -3.58396  SlogP: 0.8152  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.83118e-07  Sterimol/B1: 2.31227  Sterimol/B2: 2.33089  Sterimol/B3: 2.33511
  Sterimol/B4: 6.01361  Sterimol/L: 11.8901 
 
 Surface and Volume Properties
  Accessible surface: 351.408  Positive charged surface: 122.49  Negative charged surface: 228.918  Volume: 152
  Hydrophobic surface: 83.5958  Hydrophilic surface: 267.8122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.