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PUBCHEM-ZINC02165041

 MMsINC code: MMs02878592
Type: Neutral
Formula: C8H7NO3S
SMILES:   S(O)(=O)(=O)Cc1ccccc1C#N
InChI:   InChI=1/C8H7NO3S/c9-5-7-3-1-2-4-8(7)6-13(10,11)12/h1-4H,6H2,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.214 g/mol  logS: -1.72992  SlogP: 0.646784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104876  Sterimol/B1: 2.41933  Sterimol/B2: 3.06333  Sterimol/B3: 3.1376
  Sterimol/B4: 6.56457  Sterimol/L: 11.1019 
 
 Surface and Volume Properties
  Accessible surface: 359.194  Positive charged surface: 165.915  Negative charged surface: 193.279  Volume: 163.75
  Hydrophobic surface: 186.171  Hydrophilic surface: 173.023
 
 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


MMs02878593
PUBCHEM-ZINC02165041