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NCID-ZINC05437218

 MMsINC code: MMs02461804
Type: Neutral
Formula: C8H10OS
SMILES:   S(=O)(CC)c1ccccc1
InChI:   InChI=1/C8H10OS/c1-2-10(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.233 g/mol  logS: -2.00226  SlogP: 1.8141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703669  Sterimol/B1: 2.45489  Sterimol/B2: 3.48039  Sterimol/B3: 3.51463
  Sterimol/B4: 3.74446  Sterimol/L: 11.2932 
 
 Surface and Volume Properties
  Accessible surface: 340.206  Positive charged surface: 211.926  Negative charged surface: 128.281  Volume: 153
  Hydrophobic surface: 272.247  Hydrophilic surface: 67.959
 
 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.