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ACROSORGANICS-ZINC00013564

 MMsINC code: MMs00002766
Type: Neutral
Formula: C7H8OS
SMILES:   S(=O)(C)c1ccccc1
InChI:   InChI=1/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.206 g/mol  logS: -1.67505  SlogP: 1.424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101368  Sterimol/B1: 2.14481  Sterimol/B2: 3.35683  Sterimol/B3: 3.80694
  Sterimol/B4: 3.8897  Sterimol/L: 10.305 
 
 Surface and Volume Properties
  Accessible surface: 313.979  Positive charged surface: 180.516  Negative charged surface: 133.462  Volume: 134.875
  Hydrophobic surface: 259.307  Hydrophilic surface: 54.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.