MMsINC Database Search


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MMsINC code: MMs01659227

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)NCCc1ncccc1

InChI:

InChI=1/C19H23N3O4S/c1-15-5-6-16(19(23)21-9-7-17-4-2-3-8-20-17)14-18(15)27(24,25)22-10-12-26-13-11-22/h2-6,8,14H,7,9-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7373 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -2.62067	SlogP: 1.38339	Reactive groups: 0

Topological Properties
Globularity: 0.0389836	Sterimol/B1: 2.56276	Sterimol/B2: 3.81126	Sterimol/B3: 3.97965
Sterimol/B4: 7.24625	Sterimol/L: 20.4769

Surface and Volume Properties
Accessible surface: 646.063	Positive charged surface: 427.612	Negative charged surface: 218.451	Volume: 356.375
Hydrophobic surface: 530.346	Hydrophilic surface: 115.717

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: no related molecules available.