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PUBCHEM-ZINC03130419

 MMsINC code: MMs02998456
Type: Neutral
Formula: C17H25ClO2S
SMILES:   Clc1ccc(SCCCCCCCCCCC(O)=O)cc1
InChI:   InChI=1/C17H25ClO2S/c18-15-10-12-16(13-11-15)21-14-8-6-4-2-1-3-5-7-9-17(19)20/h10-13H,1-9,14H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=19.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.904 g/mol  logS: -6.19974  SlogP: 6.0276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00999855  Sterimol/B1: 2.37482  Sterimol/B2: 2.37633  Sterimol/B3: 2.68599
  Sterimol/B4: 5.31001  Sterimol/L: 24.1541 
 
 Surface and Volume Properties
  Accessible surface: 645.562  Positive charged surface: 395.505  Negative charged surface: 250.057  Volume: 331.125
  Hydrophobic surface: 511.392  Hydrophilic surface: 134.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02998457
PUBCHEM-ZINC03130419