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MAYBRIDGE-ZINC03086623

 MMsINC code: MMs02160158
Type: Neutral
Formula: C16H12Cl2OS
SMILES:   Clc1cc(Cl)ccc1OCc1sc2c(cccc2)c1C
InChI:   InChI=1/C16H12Cl2OS/c1-10-12-4-2-3-5-15(12)20-16(10)9-19-14-7-6-11(17)8-13(14)18/h2-8H,9H2,1H3

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Potential Energy
Epot(MMFF94)=66.7915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.243 g/mol  logS: -6.48556  SlogP: 6.36192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733769  Sterimol/B1: 2.19608  Sterimol/B2: 3.49218  Sterimol/B3: 4.77468
  Sterimol/B4: 6.21197  Sterimol/L: 17.2783 
 
 Surface and Volume Properties
  Accessible surface: 537.267  Positive charged surface: 208.059  Negative charged surface: 323.913  Volume: 282.375
  Hydrophobic surface: 532.597  Hydrophilic surface: 4.6700000000001
 
 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.