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MMsINC code: MMs02612827

Type: Ionized
Formula: C₁₇H₂₄N₃O₄S+

SMILES:

S(=O)(=O)(C)c1cc2cc(n(c2cc1)C)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C17H23N3O4S/c1-19-15-4-3-14(25(2,22)23)11-13(15)12-16(19)17(21)18-5-6-20-7-9-24-10-8-20/h3-4,11-12H,5-10H2,1-2H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2419 kcal/mol

Physical Properties
Molecular Weight: 366.462 g/mol	logS: -2.17351	SlogP: -0.4141	Reactive groups: 0

Topological Properties
Globularity: 0.0255684	Sterimol/B1: 2.00347	Sterimol/B2: 2.57878	Sterimol/B3: 3.9883
Sterimol/B4: 7.97771	Sterimol/L: 19.2728

Surface and Volume Properties
Accessible surface: 635.685	Positive charged surface: 435.864	Negative charged surface: 194.022	Volume: 339.5
Hydrophobic surface: 484.175	Hydrophilic surface: 151.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02612826
PEAKDALE-ZINC01502647