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ENAMINE-ZINC03488893

 MMsINC code: MMs01470003
Type: Neutral
Formula: C23H28N2O5S
SMILES:   S(=O)(=O)(NC(C(C)C)C(OCC(=O)NC1CCCc2c1cccc2)=O)c1ccccc1
InChI:   InChI=1/C23H28N2O5S/c1-16(2)22(25-31(28,29)18-11-4-3-5-12-18)23(27)30-15-21(26)24-20-14-8-10-17-9-6-7-13-19(17)20/h3-7,9,11-13,16,20,22,25H,8,10,14-15H2,1-2H3,(H,24,26)/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.552 g/mol  logS: -5.20311  SlogP: 2.82197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977765  Sterimol/B1: 2.66192  Sterimol/B2: 2.82135  Sterimol/B3: 5.13802
  Sterimol/B4: 9.56593  Sterimol/L: 17.5389 
 
 Surface and Volume Properties
  Accessible surface: 721.413  Positive charged surface: 437.254  Negative charged surface: 284.159  Volume: 414.75
  Hydrophobic surface: 565.995  Hydrophilic surface: 155.418
 
 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.