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PUBCHEM-ZINC01967262

 MMsINC code: MMs02835274
Type: Neutral
Formula: C25H22ClNO4S
SMILES:   Clc1ccc(cc1)COc1ccc(cc1OCC)\C=C(\S(=O)(=O)c1ccc(cc1)C)/C#N
InChI:   InChI=1/C25H22ClNO4S/c1-3-30-25-15-20(8-13-24(25)31-17-19-6-9-21(26)10-7-19)14-23(16-27)32(28,29)22-11-4-18(2)5-12-22/h4-15H,3,17H2,1-2H3/b23-14+

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Potential Energy
Epot(MMFF94)=112.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.973 g/mol  logS: -7.64629  SlogP: 6.2309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793505  Sterimol/B1: 2.42153  Sterimol/B2: 4.15585  Sterimol/B3: 5.1998
  Sterimol/B4: 9.29312  Sterimol/L: 22.5195 
 
 Surface and Volume Properties
  Accessible surface: 777.484  Positive charged surface: 395.864  Negative charged surface: 381.62  Volume: 430.125
  Hydrophobic surface: 635.715  Hydrophilic surface: 141.769
 
 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.