MMsINC Database Search


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MMsINC code: MMs00532526

Type: Neutral
Formula: C₂₁H₂₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(C)c(cc1)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H28N2O2S/c1-16(2)19-6-9-21(10-7-19)26(24,25)23-13-11-22(12-14-23)20-8-5-17(3)18(4)15-20/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)=141.967 kcal/mol

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -5.62123	SlogP: 3.93774	Reactive groups: 0

Topological Properties
Globularity: 0.050457	Sterimol/B1: 3.51169	Sterimol/B2: 3.78815	Sterimol/B3: 4.83422
Sterimol/B4: 5.42461	Sterimol/L: 20.1709

Surface and Volume Properties
Accessible surface: 656.109	Positive charged surface: 419.837	Negative charged surface: 236.272	Volume: 369.875
Hydrophobic surface: 548.925	Hydrophilic surface: 107.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.