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MMsINC code: MMs00171866

Type: Neutral
Formula: C₂₂H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H27N3O3S/c26-22(24-16-14-23(15-17-24)18-19-6-2-1-3-7-19)20-8-10-21(11-9-20)29(27,28)25-12-4-5-13-25/h1-3,6-11H,4-5,12-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.402 kcal/mol

Physical Properties
Molecular Weight: 413.542 g/mol	logS: -3.70559	SlogP: 2.6955	Reactive groups: 0

Topological Properties
Globularity: 0.0472792	Sterimol/B1: 2.93596	Sterimol/B2: 3.75938	Sterimol/B3: 4.58588
Sterimol/B4: 5.60782	Sterimol/L: 20.8698

Surface and Volume Properties
Accessible surface: 688.162	Positive charged surface: 457.954	Negative charged surface: 230.208	Volume: 392.875
Hydrophobic surface: 588.219	Hydrophilic surface: 99.943

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

MMs00171867
ASINEX-ZINC00804513