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OAKWOOD-ZINC04255614

 MMsINC code: MMs02550310
Type: Neutral
Formula: C8H11O2S+
SMILES:   [S+](C)(C)c1ccc(O)cc1O
InChI:   InChI=1/C8H10O2S/c1-11(2)8-4-3-6(9)5-7(8)10/h3-5H,1-2H3,(H-,9,10)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.552  SlogP: 1.3346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163349  Sterimol/B1: 2.10872  Sterimol/B2: 3.40575  Sterimol/B3: 4.61107
  Sterimol/B4: 4.77105  Sterimol/L: 10.7991 
 
 Surface and Volume Properties
  Accessible surface: 361.401  Positive charged surface: 236.351  Negative charged surface: 125.05  Volume: 163.625
  Hydrophobic surface: 207.955  Hydrophilic surface: 153.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.