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MMsINC code: MMs00927177

Type: Neutral
Formula: C₂₂H₃₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C1CCCCC1)c1cc2CCCN(c2cc1)C(=O)CC

InChI:

InChI=1/C22H33N3O3S/c1-2-22(26)25-12-6-7-18-17-20(10-11-21(18)25)29(27,28)24-15-13-23(14-16-24)19-8-4-3-5-9-19/h10-11,17,19H,2-9,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.327 kcal/mol

Physical Properties
Molecular Weight: 419.59 g/mol	logS: -3.50718	SlogP: 3.01477	Reactive groups: 0

Topological Properties
Globularity: 0.0509939	Sterimol/B1: 2.0068	Sterimol/B2: 3.35293	Sterimol/B3: 5.25787
Sterimol/B4: 7.86681	Sterimol/L: 20.1771

Surface and Volume Properties
Accessible surface: 685.187	Positive charged surface: 509.41	Negative charged surface: 175.776	Volume: 404
Hydrophobic surface: 585.596	Hydrophilic surface: 99.591

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

MMs00927178
CHEMDIV-ZINC04111367