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PUBCHEM-ZINC02967710

 MMsINC code: MMs02968849
Type: Neutral
Formula: C23H26N2O4S
SMILES:   S1(=O)(=O)CC(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2ccc(cc2)C(C)C)CC1
InChI:   InChI=1/C23H26N2O4S/c1-16(2)18-10-8-17(9-11-18)14-21(25-22(26)19-6-4-3-5-7-19)23(27)24-20-12-13-30(28,29)15-20/h3-11,14,16,20H,12-13,15H2,1-2H3,(H,24,27)(H,25,26)/b21-14-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -6.00899  SlogP: 2.8842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590383  Sterimol/B1: 2.38843  Sterimol/B2: 2.99571  Sterimol/B3: 4.86991
  Sterimol/B4: 10.2752  Sterimol/L: 17.8137 
 
 Surface and Volume Properties
  Accessible surface: 708.351  Positive charged surface: 401.756  Negative charged surface: 306.595  Volume: 403.25
  Hydrophobic surface: 532.567  Hydrophilic surface: 175.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.