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NCID-ZINC01677734

 MMsINC code: MMs02312689
Type: Neutral
Formula: C9H8O2S
SMILES:   S(=O)(=O)(CC#C)c1ccccc1
InChI:   InChI=1/C9H8O2S/c1-2-8-12(10,11)9-6-4-3-5-7-9/h1,3-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -2.44422  SlogP: 1.09351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734986  Sterimol/B1: 2.50702  Sterimol/B2: 3.61638  Sterimol/B3: 3.61758
  Sterimol/B4: 3.61842  Sterimol/L: 12.9194 
 
 Surface and Volume Properties
  Accessible surface: 373.844  Positive charged surface: 155.612  Negative charged surface: 218.232  Volume: 167.875
  Hydrophobic surface: 298.758  Hydrophilic surface: 75.086
 
 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.