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PUBCHEM-ZINC06520362

 MMsINC code: MMs03778835
Type: Neutral
Formula: C8H9NO3S
SMILES:   SC(=O)c1c(O)c(ncc1CO)C
InChI:   InChI=1/C8H9NO3S/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.23 g/mol  logS: -1.19853  SlogP: 0.92432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665735  Sterimol/B1: 3.17602  Sterimol/B2: 3.30714  Sterimol/B3: 3.7318
  Sterimol/B4: 5.56292  Sterimol/L: 10.3401 
 
 Surface and Volume Properties
  Accessible surface: 377.647  Positive charged surface: 232.445  Negative charged surface: 145.203  Volume: 173
  Hydrophobic surface: 194.118  Hydrophilic surface: 183.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.