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NCID-ZINC01666651

 MMsINC code: MMs02302816
Type: Neutral
Formula: C9H12O3S
SMILES:   S(OCCC)(=O)(=O)c1ccccc1
InChI:   InChI=1/C9H12O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -2.30911  SlogP: 1.8019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134033  Sterimol/B1: 2.86028  Sterimol/B2: 2.8952  Sterimol/B3: 4.30941
  Sterimol/B4: 5.94315  Sterimol/L: 11.7036 
 
 Surface and Volume Properties
  Accessible surface: 396.051  Positive charged surface: 214.314  Negative charged surface: 181.736  Volume: 182
  Hydrophobic surface: 298.875  Hydrophilic surface: 97.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.