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MMsINC code: MMs01076500

Type: Neutral
Formula: C₂₄H₂₆N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.536 kcal/mol

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

Topological Properties
Globularity: 0.231828	Sterimol/B1: 2.10467	Sterimol/B2: 5.84844	Sterimol/B3: 5.85236
Sterimol/B4: 7.65806	Sterimol/L: 15.1227

Surface and Volume Properties
Accessible surface: 666.311	Positive charged surface: 390.897	Negative charged surface: 275.415	Volume: 396.625
Hydrophobic surface: 609.007	Hydrophilic surface: 57.304

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

MMs01076501
CHEMSTAR-ZINC00771864