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NCID-ZINC01560214

 MMsINC code: MMs02222708
Type: Neutral
Formula: C9H8N2O2S2
SMILES:   s1c(nnc1S(=O)(=O)C)-c1ccccc1
InChI:   InChI=1/C9H8N2O2S2/c1-15(12,13)9-11-10-8(14-9)7-5-3-2-4-6-7/h2-6H,1H3

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Potential Energy
Epot(MMFF94)=55.3905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.307 g/mol  logS: -4.14944  SlogP: 1.6086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409788  Sterimol/B1: 2.04488  Sterimol/B2: 3.59053  Sterimol/B3: 3.93953
  Sterimol/B4: 4.18773  Sterimol/L: 14.0861 
 
 Surface and Volume Properties
  Accessible surface: 417.655  Positive charged surface: 175.388  Negative charged surface: 242.267  Volume: 196.625
  Hydrophobic surface: 295.531  Hydrophilic surface: 122.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.