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SIAL-ZINC00391699

 MMsINC code: MMs03912063
Type: Neutral
Formula: C11H14O2S
SMILES:   S(c1ccccc1O)C1OCCCC1
InChI:   InChI=1/C11H14O2S/c12-9-5-1-2-6-10(9)14-11-7-3-4-8-13-11/h1-2,5-6,11-12H,3-4,7-8H2/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -2.82185  SlogP: 3.0109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636258  Sterimol/B1: 2.80849  Sterimol/B2: 3.04208  Sterimol/B3: 3.33204
  Sterimol/B4: 5.30542  Sterimol/L: 12.5225 
 
 Surface and Volume Properties
  Accessible surface: 417.891  Positive charged surface: 271.883  Negative charged surface: 146.008  Volume: 202
  Hydrophobic surface: 335.529  Hydrophilic surface: 82.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.