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ACROSORGANICS-ZINC00153519

 MMsINC code: MMs00004728
Type: Neutral
Formula: C8H7NO2S
SMILES:   S(=O)(=O)(CC#N)c1ccccc1
InChI:   InChI=1/C8H7NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.215 g/mol  logS: -1.90294  SlogP: 0.983884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958924  Sterimol/B1: 2.49901  Sterimol/B2: 3.61749  Sterimol/B3: 3.61774
  Sterimol/B4: 3.624  Sterimol/L: 12.307 
 
 Surface and Volume Properties
  Accessible surface: 354.72  Positive charged surface: 162.24  Negative charged surface: 192.48  Volume: 159.625
  Hydrophobic surface: 216.986  Hydrophilic surface: 137.734
 
 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.