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IFLAB-ZINC02699135

 MMsINC code: MMs01995597
Type: Neutral
Formula: C23H26N2O5S
SMILES:   S(=O)(=O)(\C=C/1\NC(=O)NC(C\1C(OCC)=O)c1ccccc1)c1ccc(cc1)C(C
)C
InChI:   InChI=1/C23H26N2O5S/c1-4-30-22(26)20-19(24-23(27)25-21(20)17-8-6-5-7-9-17)14-31(28,29)18-12-10-16(11-13-18)15(2)3/h5-15,20-21H,4H2,1-3H3,(H2,24,25,27)/b19-14+/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.536 g/mol  logS: -5.79044  SlogP: 3.754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131581  Sterimol/B1: 2.23215  Sterimol/B2: 3.69666  Sterimol/B3: 4.81488
  Sterimol/B4: 8.11385  Sterimol/L: 16.4651 
 
 Surface and Volume Properties
  Accessible surface: 630.861  Positive charged surface: 383.373  Negative charged surface: 247.487  Volume: 403.875
  Hydrophobic surface: 414.15  Hydrophilic surface: 216.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.