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CHEMBRIDGE-ZINC02985310

 MMsINC code: MMs00745851
Type: Neutral
Formula: C17H19ClO2S
SMILES:   Clc1ccc(SCCCOc2cc(OCC)ccc2)cc1
InChI:   InChI=1/C17H19ClO2S/c1-2-19-15-5-3-6-16(13-15)20-11-4-12-21-17-9-7-14(18)8-10-17/h3,5-10,13H,2,4,11-12H2,1H3

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Potential Energy
Epot(MMFF94)=60.8872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.856 g/mol  logS: -5.56465  SlogP: 5.2999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00678546  Sterimol/B1: 2.37529  Sterimol/B2: 2.37923  Sterimol/B3: 3.23219
  Sterimol/B4: 5.15932  Sterimol/L: 21.7371 
 
 Surface and Volume Properties
  Accessible surface: 608.067  Positive charged surface: 336.636  Negative charged surface: 271.431  Volume: 309.125
  Hydrophobic surface: 537.452  Hydrophilic surface: 70.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.