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ACROSORGANICS-ZINC04521868

 MMsINC code: MMs00018345
Type: Neutral
Formula: C6H5NOS
SMILES:   S(=O)=Nc1ccccc1
InChI:   InChI=1/C6H5NOS/c8-9-7-6-4-2-1-3-5-6/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.178 g/mol  logS: -2.10886  SlogP: 2.0349  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.61714e-07  Sterimol/B1: 2.33116  Sterimol/B2: 2.33484  Sterimol/B3: 3.53023
  Sterimol/B4: 4.16847  Sterimol/L: 10.6345 
 
 Surface and Volume Properties
  Accessible surface: 301.015  Positive charged surface: 150.027  Negative charged surface: 150.988  Volume: 123.125
  Hydrophobic surface: 188.815  Hydrophilic surface: 112.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.