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PUBCHEM-ZINC05158094

 MMsINC code: MMs03214416
Type: Neutral
Formula: C10H10O2S
SMILES:   S(=O)(=O)(CC#CC)c1ccccc1
InChI:   InChI=1/C10H10O2S/c1-2-3-9-13(11,12)10-7-5-4-6-8-10/h4-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.254 g/mol  logS: -2.77462  SlogP: 1.48361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474168  Sterimol/B1: 2.7408  Sterimol/B2: 3.3848  Sterimol/B3: 3.61786
  Sterimol/B4: 3.61818  Sterimol/L: 13.8669 
 
 Surface and Volume Properties
  Accessible surface: 407.602  Positive charged surface: 199.396  Negative charged surface: 208.206  Volume: 185.75
  Hydrophobic surface: 308.496  Hydrophilic surface: 99.106
 
 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.