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ENAMINE-ZINC03230744

 MMsINC code: MMs01318918
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2c3CCCCc3ccc2)c(cc1)C
InChI:   InChI=1/C22H26N2O4S/c1-16-9-10-18(29(26,27)24-11-13-28-14-12-24)15-20(16)22(25)23-21-8-4-6-17-5-2-3-7-19(17)21/h4,6,8-10,15H,2-3,5,7,11-14H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -5.59662  SlogP: 3.14696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428343  Sterimol/B1: 2.11137  Sterimol/B2: 2.30949  Sterimol/B3: 4.98798
  Sterimol/B4: 10.1682  Sterimol/L: 16.7011 
 
 Surface and Volume Properties
  Accessible surface: 657.453  Positive charged surface: 445.048  Negative charged surface: 212.406  Volume: 383.125
  Hydrophobic surface: 574.223  Hydrophilic surface: 83.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.