MMsINC Database Search


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MMsINC code: MMs02524704

Type: Neutral
Formula: C₁₉H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCC=1CCCCC=1)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C19H26N2O4S/c1-15(22)17-9-6-10-18(13-17)21(26(2,24)25)14-19(23)20-12-11-16-7-4-3-5-8-16/h6-7,9-10,13H,3-5,8,11-12,14H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4659 kcal/mol

Physical Properties
Molecular Weight: 378.493 g/mol	logS: -3.75063	SlogP: 2.6619	Reactive groups: 0

Topological Properties
Globularity: 0.0690568	Sterimol/B1: 2.27482	Sterimol/B2: 3.21239	Sterimol/B3: 5.40209
Sterimol/B4: 9.43896	Sterimol/L: 18.015

Surface and Volume Properties
Accessible surface: 662.258	Positive charged surface: 429.062	Negative charged surface: 233.197	Volume: 361.25
Hydrophobic surface: 517.49	Hydrophilic surface: 144.768

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.