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MMsINC code: MMs00864588

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(CCN1CCCCC1)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O3S/c1-18-6-12-21(13-7-18)27(24,25)23(17-16-22-14-4-3-5-15-22)19-8-10-20(26-2)11-9-19/h6-13H,3-5,14-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5398 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -4.29864	SlogP: 3.68482	Reactive groups: 0

Topological Properties
Globularity: 0.0780366	Sterimol/B1: 2.1767	Sterimol/B2: 2.29533	Sterimol/B3: 5.60286
Sterimol/B4: 12.5981	Sterimol/L: 15.693

Surface and Volume Properties
Accessible surface: 660.607	Positive charged surface: 447.368	Negative charged surface: 213.239	Volume: 377.625
Hydrophobic surface: 602.899	Hydrophilic surface: 57.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00864589
CHEMDIV-ZINC01233344