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MMsINC code: MMs00434515

Type: Neutral
Formula: C₂₂H₂₉N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)C1CCN(CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H29N3O2S/c26-28(27,22-9-5-2-6-10-22)25-17-15-24(16-18-25)21-11-13-23(14-12-21)19-20-7-3-1-4-8-20/h1-10,21H,11-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2372 kcal/mol

Physical Properties
Molecular Weight: 399.559 g/mol	logS: -3.56334	SlogP: 2.9239	Reactive groups: 0

Topological Properties
Globularity: 0.0651397	Sterimol/B1: 2.39879	Sterimol/B2: 3.56131	Sterimol/B3: 4.98753
Sterimol/B4: 6.68361	Sterimol/L: 19.3365

Surface and Volume Properties
Accessible surface: 674.554	Positive charged surface: 445.435	Negative charged surface: 229.118	Volume: 390.75
Hydrophobic surface: 614.057	Hydrophilic surface: 60.497

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

MMs00434516
ASINEX-ZINC05007156