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ALFAAESAR-ZINC01696832

 MMsINC code: MMs00021952
Type: Neutral
Formula: C9H9NO2S
SMILES:   S(=O)(=O)(CCC#N)c1ccccc1
InChI:   InChI=1/C9H9NO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.242 g/mol  logS: -1.78486  SlogP: 1.37398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112836  Sterimol/B1: 3.42455  Sterimol/B2: 3.61746  Sterimol/B3: 3.61824
  Sterimol/B4: 4.16405  Sterimol/L: 12.7097 
 
 Surface and Volume Properties
  Accessible surface: 383.302  Positive charged surface: 190.813  Negative charged surface: 192.489  Volume: 176
  Hydrophobic surface: 247.279  Hydrophilic surface: 136.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.