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IBS-ZINC02248268

 MMsINC code: MMs01814725
Type: Neutral
Formula: C27H22ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C/c2cn(nc2-c2ccc(OC(C)C)cc2)-c2ccccc2)\
C#N)cc1
InChI:   InChI=1/C27H22ClN3O3S/c1-19(2)34-24-12-8-20(9-13-24)27-21(18-31(30-27)23-6-4-3-5-7-23)16-26(17-29)35(32,33)25-14-10-22(28)11-15-25/h3-16,18-19H,1-2H3/b26-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.01 g/mol  logS: -8.23039  SlogP: 6.31828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122148  Sterimol/B1: 5.05397  Sterimol/B2: 5.3559  Sterimol/B3: 6.35961
  Sterimol/B4: 8.89888  Sterimol/L: 18.2278 
 
 Surface and Volume Properties
  Accessible surface: 791.089  Positive charged surface: 371.701  Negative charged surface: 419.387  Volume: 458.5
  Hydrophobic surface: 622.792  Hydrophilic surface: 168.297
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.