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MMsINC code: MMs00878010

Type: Ionized
Formula: C₁₈H₂₆N₃O₂S+

SMILES:

S(=O)(=O)(NCCC[NH+]1CC(CCC1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C18H25N3O2S/c1-15-6-4-12-21(14-15)13-5-11-20-24(22,23)17-9-2-7-16-8-3-10-19-18(16)17/h2-3,7-10,15,20H,4-6,11-14H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9001 kcal/mol

Physical Properties
Molecular Weight: 348.491 g/mol	logS: -2.84259	SlogP: 1.218	Reactive groups: 0

Topological Properties
Globularity: 0.0649092	Sterimol/B1: 2.65932	Sterimol/B2: 3.5261	Sterimol/B3: 5.07674
Sterimol/B4: 7.37404	Sterimol/L: 16.6298

Surface and Volume Properties
Accessible surface: 613.588	Positive charged surface: 422.721	Negative charged surface: 185.997	Volume: 340.625
Hydrophobic surface: 486.448	Hydrophilic surface: 127.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00878009
CHEMDIV-ZINC02465325