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ASINEX-ZINC00039677

 MMsINC code: MMs00062419
Type: Neutral
Formula: C8H8N2O2S
SMILES:   S(=O)(=O)(C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C8H8N2O2S/c1-13(11,12)8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=35.8207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.23 g/mol  logS: -2.54701  SlogP: 0.9664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693549  Sterimol/B1: 2.06006  Sterimol/B2: 3.8512  Sterimol/B3: 4.05591
  Sterimol/B4: 4.17733  Sterimol/L: 11.8694 
 
 Surface and Volume Properties
  Accessible surface: 372.326  Positive charged surface: 185.756  Negative charged surface: 186.57  Volume: 166.375
  Hydrophobic surface: 258.746  Hydrophilic surface: 113.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.