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PUBCHEM-ZINC05138075

 MMsINC code: MMs03210071
Type: Neutral
Formula: C8H9NO2S
SMILES:   S(C)c1ncccc1OC(=O)C
InChI:   InChI=1/C8H9NO2S/c1-6(10)11-7-4-3-5-9-8(7)12-2/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.231 g/mol  logS: -1.81292  SlogP: 1.7288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538271  Sterimol/B1: 2.59828  Sterimol/B2: 3.13407  Sterimol/B3: 4.45517
  Sterimol/B4: 5.73929  Sterimol/L: 10.4147 
 
 Surface and Volume Properties
  Accessible surface: 377.946  Positive charged surface: 227.934  Negative charged surface: 150.013  Volume: 168.5
  Hydrophobic surface: 300.581  Hydrophilic surface: 77.365
 
 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.