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ENAMINE-ZINC03302078

 MMsINC code: MMs01359154
Type: Neutral
Formula: C22H27N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NN1C(CCCC1C)C
InChI:   InChI=1/C22H27N3O3S/c1-16-7-5-8-17(2)25(16)23-22(26)19-10-6-11-20(15-19)29(27,28)24-14-13-18-9-3-4-12-21(18)24/h3-4,6,9-12,15-17H,5,7-8,13-14H2,1-2H3,(H,23,26)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -4.63374  SlogP: 3.34567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882728  Sterimol/B1: 2.77592  Sterimol/B2: 3.41791  Sterimol/B3: 5.90346
  Sterimol/B4: 6.27133  Sterimol/L: 18.4791 
 
 Surface and Volume Properties
  Accessible surface: 671.354  Positive charged surface: 407.13  Negative charged surface: 264.224  Volume: 391.625
  Hydrophobic surface: 553.382  Hydrophilic surface: 117.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.