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OTAVA-ZINC01915662

 MMsINC code: MMs02566491
Type: Neutral
Formula: C23H17Cl2NO4S
SMILES:   Clc1cc(ccc1)COc1ccc(cc1OC)\C=C(\S(=O)(=O)c1ccc(Cl)cc1)/C#N
InChI:   InChI=1/C23H17Cl2NO4S/c1-29-23-13-16(5-10-22(23)30-15-17-3-2-4-19(25)11-17)12-21(14-26)31(27,28)20-8-6-18(24)7-9-20/h2-13H,15H2,1H3/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.364 g/mol  logS: -7.57945  SlogP: 6.18578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717657  Sterimol/B1: 2.2505  Sterimol/B2: 4.68924  Sterimol/B3: 4.99564
  Sterimol/B4: 8.26291  Sterimol/L: 20.9533 
 
 Surface and Volume Properties
  Accessible surface: 739.138  Positive charged surface: 333.368  Negative charged surface: 405.77  Volume: 408
  Hydrophobic surface: 617.033  Hydrophilic surface: 122.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.