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PUBCHEM-ZINC03470106

 MMsINC code: MMs03014878
Type: Neutral
Formula: C16H17ClO3S
SMILES:   Clc1cc(S(=O)(=O)CCCCOc2ccccc2)ccc1
InChI:   InChI=1/C16H17ClO3S/c17-14-7-6-10-16(13-14)21(18,19)12-5-4-11-20-15-8-2-1-3-9-15/h1-3,6-10,13H,4-5,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.828 g/mol  logS: -4.50812  SlogP: 3.9729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412661  Sterimol/B1: 3.74949  Sterimol/B2: 3.75555  Sterimol/B3: 4.24684
  Sterimol/B4: 4.58224  Sterimol/L: 18.964 
 
 Surface and Volume Properties
  Accessible surface: 581.779  Positive charged surface: 286.497  Negative charged surface: 295.281  Volume: 295.625
  Hydrophobic surface: 518.055  Hydrophilic surface: 63.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.