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ACROSORGANICS-ZINC00389714

 MMsINC code: MMs00007200
Type: Neutral
Formula: C8H10O3S
SMILES:   S(=O)(=O)(CCO)c1ccccc1
InChI:   InChI=1/C8H10O3S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5,9H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -1.32303  SlogP: 0.4526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893146  Sterimol/B1: 2.58026  Sterimol/B2: 3.61748  Sterimol/B3: 3.61791
  Sterimol/B4: 4.00575  Sterimol/L: 12.3211 
 
 Surface and Volume Properties
  Accessible surface: 366.192  Positive charged surface: 200.068  Negative charged surface: 166.123  Volume: 164
  Hydrophobic surface: 257.229  Hydrophilic surface: 108.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.