MMsINC Database Search


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MMsINC code: MMs00278901

Type: Ionized
Formula: C₁₉H₃₁N₂O₃S+

SMILES:

S(=O)(=O)(NCCC[NH+]1CCOCC1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C19H30N2O3S/c22-25(23,20-11-4-12-21-13-15-24-16-14-21)19-9-7-18(8-10-19)17-5-2-1-3-6-17/h7-10,17,20H,1-6,11-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2299 kcal/mol

Physical Properties
Molecular Weight: 367.534 g/mol	logS: -4.53759	SlogP: 1.3178	Reactive groups: 0

Topological Properties
Globularity: 0.0550579	Sterimol/B1: 2.5754	Sterimol/B2: 5.04335	Sterimol/B3: 5.0613
Sterimol/B4: 6.67069	Sterimol/L: 18.4175

Surface and Volume Properties
Accessible surface: 666.467	Positive charged surface: 507.445	Negative charged surface: 159.022	Volume: 364.875
Hydrophobic surface: 540.384	Hydrophilic surface: 126.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00278900
ASINEX-ZINC02836236