MMsINC Database Search


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MMsINC code: MMs01610886

Type: Neutral
Formula: C₂₂H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)C(C)C)c1ccc(cc1C)C

InChI:

InChI=1/C22H28N2O3S/c1-16(2)19-6-8-20(9-7-19)22(25)23-11-13-24(14-12-23)28(26,27)21-10-5-17(3)15-18(21)4/h5-10,15-16H,11-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.772 kcal/mol

Physical Properties
Molecular Weight: 400.543 g/mol	logS: -5.42051	SlogP: 3.57354	Reactive groups: 0

Topological Properties
Globularity: 0.0724059	Sterimol/B1: 2.54549	Sterimol/B2: 2.98317	Sterimol/B3: 5.93266
Sterimol/B4: 7.69886	Sterimol/L: 19.4097

Surface and Volume Properties
Accessible surface: 660.203	Positive charged surface: 410.427	Negative charged surface: 249.776	Volume: 386.375
Hydrophobic surface: 537.259	Hydrophilic surface: 122.944

Pharmacophoric Properties
Hydrogen bond donors: 0	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.