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NCID-ZINC01604540

 MMsINC code: MMs02256977
Type: Neutral
Formula: C9H10O3S
SMILES:   S(C(OCC)=O)c1ccc(O)cc1
InChI:   InChI=1/C9H10O3S/c1-2-12-9(11)13-8-5-3-7(10)4-6-8/h3-6,10H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -2.83567  SlogP: 2.6408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470285  Sterimol/B1: 2.80761  Sterimol/B2: 3.642  Sterimol/B3: 3.80647
  Sterimol/B4: 4.01204  Sterimol/L: 14.1118 
 
 Surface and Volume Properties
  Accessible surface: 407.972  Positive charged surface: 240.22  Negative charged surface: 167.752  Volume: 180.5
  Hydrophobic surface: 256.552  Hydrophilic surface: 151.42
 
 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.