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PUBCHEM-ZINC02980870

 MMsINC code: MMs02973131
Type: Neutral
Formula: C22H29N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCN(CC1)C)c1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C22H29N3O3S/c1-18(2)19-9-11-20(12-10-19)25(29(27,28)21-7-5-4-6-8-21)17-22(26)24-15-13-23(3)14-16-24/h4-12,18H,13-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -4.73997  SlogP: 2.7793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801185  Sterimol/B1: 4.03008  Sterimol/B2: 4.04727  Sterimol/B3: 4.11701
  Sterimol/B4: 9.88205  Sterimol/L: 17.554 
 
 Surface and Volume Properties
  Accessible surface: 700.117  Positive charged surface: 483.664  Negative charged surface: 216.453  Volume: 405
  Hydrophobic surface: 593.085  Hydrophilic surface: 107.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02973132
PUBCHEM-ZINC02980870