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PUBCHEM-ZINC02170563

 MMsINC code: MMs02879883
Type: Neutral
Formula: C21H28N2O3S
SMILES:   S(=O)(=O)(NCCCCC(=O)NCc1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C21H28N2O3S/c1-17(2)19-13-11-18(12-14-19)16-22-21(24)10-6-7-15-23-27(25,26)20-8-4-3-5-9-20/h3-5,8-9,11-14,17,23H,6-7,10,15-16H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -4.95315  SlogP: 3.8414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310577  Sterimol/B1: 3.5455  Sterimol/B2: 3.8695  Sterimol/B3: 4.23208
  Sterimol/B4: 5.20379  Sterimol/L: 22.6169 
 
 Surface and Volume Properties
  Accessible surface: 725.012  Positive charged surface: 452.884  Negative charged surface: 272.128  Volume: 384.125
  Hydrophobic surface: 550.053  Hydrophilic surface: 174.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.