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NCID-ZINC00195153

 MMsINC code: MMs02213725
Type: Neutral
Formula: C8H10O3S
SMILES:   s1cc(O)c(C(OCC)=O)c1C
InChI:   InChI=1/C8H10O3S/c1-3-11-8(10)7-5(2)12-4-6(7)9/h4,9H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -1.69901  SlogP: 1.93882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104064  Sterimol/B1: 2.18955  Sterimol/B2: 4.21191  Sterimol/B3: 4.32397
  Sterimol/B4: 4.71913  Sterimol/L: 11.715 
 
 Surface and Volume Properties
  Accessible surface: 385.674  Positive charged surface: 213.331  Negative charged surface: 172.343  Volume: 170.125
  Hydrophobic surface: 283.046  Hydrophilic surface: 102.628
 
 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.