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NCID-ZINC01706264

 MMsINC code: MMs02334627
Type: Neutral
Formula: C8H10N2O2S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)

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Potential Energy
Epot(MMFF94)=36.0832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.246 g/mol  logS: -1.97845  SlogP: 0.37417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662607  Sterimol/B1: 2.03381  Sterimol/B2: 3.47518  Sterimol/B3: 3.8706
  Sterimol/B4: 4.15245  Sterimol/L: 12.2171 
 
 Surface and Volume Properties
  Accessible surface: 370.375  Positive charged surface: 191.597  Negative charged surface: 178.778  Volume: 173.5
  Hydrophobic surface: 187.494  Hydrophilic surface: 182.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02334628
NCID-ZINC01706264