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PUBCHEM-ZINC06008812

 MMsINC code: MMs03487219
Type: Neutral
Formula: C16H13ClO2S
SMILES:   Clc1ccc(SC(=O)\C=C/c2ccc(OC)cc2)cc1
InChI:   InChI=1/C16H13ClO2S/c1-19-14-7-2-12(3-8-14)4-11-16(18)20-15-9-5-13(17)6-10-15/h2-11H,1H3/b11-4-

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Potential Energy
Epot(MMFF94)=83.4856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.797 g/mol  logS: -5.85198  SlogP: 4.6807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105006  Sterimol/B1: 2.94408  Sterimol/B2: 3.32821  Sterimol/B3: 4.0223
  Sterimol/B4: 8.13809  Sterimol/L: 13.367 
 
 Surface and Volume Properties
  Accessible surface: 527.173  Positive charged surface: 274.243  Negative charged surface: 252.931  Volume: 279.25
  Hydrophobic surface: 468.878  Hydrophilic surface: 58.295
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.