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MMsINC code: MMs03388659

Type: Neutral
Formula: C₂₅H₂₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1ccc(cc1C)C

InChI:

InChI=1/C25H28N2O2S/c1-20-13-14-24(21(2)19-20)30(28,29)27-17-15-26(16-18-27)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,25H,15-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.754 kcal/mol

Physical Properties
Molecular Weight: 420.577 g/mol	logS: -5.51536	SlogP: 4.49484	Reactive groups: 0

Topological Properties
Globularity: 0.227344	Sterimol/B1: 2.32223	Sterimol/B2: 5.40863	Sterimol/B3: 6.25188
Sterimol/B4: 7.77168	Sterimol/L: 15.1428

Surface and Volume Properties
Accessible surface: 669.141	Positive charged surface: 394.954	Negative charged surface: 274.188	Volume: 413.875
Hydrophobic surface: 614.602	Hydrophilic surface: 54.539

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

MMs03388660
PUBCHEM-ZINC05793592