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MMsINC code: MMs02035049

Type: Neutral
Formula: C₂₄H₂₆N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C24H26N2O2S/c1-20-9-8-14-23(19-20)29(27,28)26-17-15-25(16-18-26)24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,19,24H,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.045 kcal/mol

Physical Properties
Molecular Weight: 406.55 g/mol	logS: -5.35489	SlogP: 4.18642	Reactive groups: 0

Topological Properties
Globularity: 0.109459	Sterimol/B1: 3.52413	Sterimol/B2: 4.37874	Sterimol/B3: 5.38984
Sterimol/B4: 7.27234	Sterimol/L: 16.2057

Surface and Volume Properties
Accessible surface: 672.975	Positive charged surface: 400.532	Negative charged surface: 272.443	Volume: 398
Hydrophobic surface: 618.384	Hydrophilic surface: 54.591

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

MMs02035050
IFLAB-ZINC04276604