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PUBCHEM-ZINC03470127

 MMsINC code: MMs03014883
Type: Neutral
Formula: C16H14ClF3OS
SMILES:   Clc1ccc(SCCCOc2cc(ccc2)C(F)(F)F)cc1
InChI:   InChI=1/C16H14ClF3OS/c17-13-5-7-15(8-6-13)22-10-2-9-21-14-4-1-3-12(11-14)16(18,19)20/h1,3-8,11H,2,9-10H2

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Potential Energy
Epot(MMFF94)=66.2033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.8 g/mol  logS: -6.24361  SlogP: 6.2315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00885596  Sterimol/B1: 2.56259  Sterimol/B2: 2.63426  Sterimol/B3: 2.64187
  Sterimol/B4: 5.85527  Sterimol/L: 19.5972 
 
 Surface and Volume Properties
  Accessible surface: 578.875  Positive charged surface: 236.012  Negative charged surface: 342.864  Volume: 294
  Hydrophobic surface: 434.865  Hydrophilic surface: 144.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.