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PUBCHEM-ZINC01967406

 MMsINC code: MMs02835345
Type: Neutral
Formula: C16H12ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2cc(OC)ccc2O)\C#N)cc1
InChI:   InChI=1/C16H12ClNO4S/c1-22-13-4-7-16(19)11(8-13)9-15(10-18)23(20,21)14-5-2-12(17)3-6-14/h2-9,19H,1H3/b15-9+

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Potential Energy
Epot(MMFF94)=82.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.794 g/mol  logS: -4.66493  SlogP: 3.39258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825005  Sterimol/B1: 2.54704  Sterimol/B2: 4.08827  Sterimol/B3: 4.8828
  Sterimol/B4: 6.54481  Sterimol/L: 16.3066 
 
 Surface and Volume Properties
  Accessible surface: 559.502  Positive charged surface: 269.484  Negative charged surface: 290.018  Volume: 295.25
  Hydrophobic surface: 400.911  Hydrophilic surface: 158.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.