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NCID-ZINC01714055

 MMsINC code: MMs02340412
Type: Neutral
Formula: C11H7NO3S
SMILES:   S(O)(=O)(=O)c1c2c(ccc1)c(ccc2)C#N
InChI:   InChI=1/C11H7NO3S/c12-7-8-3-1-5-10-9(8)4-2-6-11(10)16(13,14)15/h1-6H,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=45.9668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.247 g/mol  logS: -3.66376  SlogP: 1.39248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249278  Sterimol/B1: 2.50649  Sterimol/B2: 2.56051  Sterimol/B3: 3.28914
  Sterimol/B4: 7.26441  Sterimol/L: 12.5113 
 
 Surface and Volume Properties
  Accessible surface: 396.729  Positive charged surface: 158.461  Negative charged surface: 227.197  Volume: 194.25
  Hydrophobic surface: 213.686  Hydrophilic surface: 183.043
 
 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


MMs02340413
NCID-ZINC01714055