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ENAMINE-ZINC03356969

 MMsINC code: MMs01393325
Type: Neutral
Formula: C10H12O3S
SMILES:   S(CC(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C10H12O3S/c1-2-13-8-3-5-9(6-4-8)14-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -2.77971  SlogP: 2.262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141176  Sterimol/B1: 2.37449  Sterimol/B2: 2.37618  Sterimol/B3: 2.59188
  Sterimol/B4: 5.41309  Sterimol/L: 14.9158 
 
 Surface and Volume Properties
  Accessible surface: 428.342  Positive charged surface: 253.932  Negative charged surface: 174.41  Volume: 196.125
  Hydrophobic surface: 263.808  Hydrophilic surface: 164.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01393326
ENAMINE-ZINC03356969