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ASINEX-ZINC00320579

 MMsINC code: MMs00118259
Type: Neutral
Formula: C8H11N3O3S2
SMILES:   S(=O)(=O)(NNC(=S)N)c1ccc(OC)cc1
InChI:   InChI=1/C8H11N3O3S2/c1-14-6-2-4-7(5-3-6)16(12,13)11-10-8(9)15/h2-5,11H,1H3,(H3,9,10,15)

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Potential Energy
Epot(MMFF94)=52.1963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.326 g/mol  logS: -2.64108  SlogP: -0.2783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626915  Sterimol/B1: 3.02224  Sterimol/B2: 4.04906  Sterimol/B3: 4.25978
  Sterimol/B4: 5.67972  Sterimol/L: 14.0122 
 
 Surface and Volume Properties
  Accessible surface: 452.651  Positive charged surface: 238.069  Negative charged surface: 214.582  Volume: 213.5
  Hydrophobic surface: 212.247  Hydrophilic surface: 240.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.