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IFLAB-ZINC04039359

 MMsINC code: MMs02009392
Type: Neutral
Formula: C7H8O3S
SMILES:   s1c(C(OC)=O)c(O)cc1C
InChI:   InChI=1/C7H8O3S/c1-4-3-5(8)6(11-4)7(9)10-2/h3,8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: -1.52472  SlogP: 1.54872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239414  Sterimol/B1: 2.30826  Sterimol/B2: 2.45384  Sterimol/B3: 2.49678
  Sterimol/B4: 5.34057  Sterimol/L: 11.4997 
 
 Surface and Volume Properties
  Accessible surface: 352.101  Positive charged surface: 217.846  Negative charged surface: 134.255  Volume: 150.5
  Hydrophobic surface: 267.947  Hydrophilic surface: 84.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.