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MMsINC code: MMs01538216

Type: Neutral
Formula: C₁₉H₂₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C19H29N3O4S/c1-16-5-6-17(19(23)20-7-10-21-11-13-26-14-12-21)15-18(16)27(24,25)22-8-3-2-4-9-22/h5-6,15H,2-4,7-14H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4855 kcal/mol

Physical Properties
Molecular Weight: 395.524 g/mol	logS: -2.54856	SlogP: 1.23162	Reactive groups: 0

Topological Properties
Globularity: 0.0298654	Sterimol/B1: 2.53431	Sterimol/B2: 3.30437	Sterimol/B3: 4.2541
Sterimol/B4: 7.40452	Sterimol/L: 20.3568

Surface and Volume Properties
Accessible surface: 659.803	Positive charged surface: 480.404	Negative charged surface: 179.399	Volume: 370.75
Hydrophobic surface: 550.681	Hydrophilic surface: 109.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01538217
ENAMINE-ZINC04306825