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PUBCHEM-ZINC01967274

 MMsINC code: MMs02835280
Type: Neutral
Formula: C25H22ClNO4S
SMILES:   Clc1cc(ccc1)COc1ccc(cc1OCC)\C=C(\S(=O)(=O)c1ccc(cc1)C)/C#N
InChI:   InChI=1/C25H22ClNO4S/c1-3-30-25-15-19(9-12-24(25)31-17-20-5-4-6-21(26)13-20)14-23(16-27)32(28,29)22-10-7-18(2)8-11-22/h4-15H,3,17H2,1-2H3/b23-14+

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Potential Energy
Epot(MMFF94)=111.791 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: 0.0824354  Sterimol/B1: 2.41991  Sterimol/B2: 5.23145  Sterimol/B3: 5.27756
  Sterimol/B4: 9.29114  Sterimol/L: 21.3411 
 
 Surface and Volume Properties
  Accessible surface: 783.131  Positive charged surface: 394.485  Negative charged surface: 388.646  Volume: 430.75
  Hydrophobic surface: 642.164  Hydrophilic surface: 140.967
 
 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.