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MMsINC code: MMs01538215

Type: Ionized
Formula: C₁₇H₂₆N₃O₄S+

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C17H25N3O4S/c21-17(18-6-9-19-10-12-24-13-11-19)15-4-3-5-16(14-15)25(22,23)20-7-1-2-8-20/h3-5,14H,1-2,6-13H2,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2322 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -2.16193	SlogP: -0.884	Reactive groups: 0

Topological Properties
Globularity: 0.0534514	Sterimol/B1: 2.15212	Sterimol/B2: 2.32916	Sterimol/B3: 5.95277
Sterimol/B4: 7.69503	Sterimol/L: 17.8078

Surface and Volume Properties
Accessible surface: 622.913	Positive charged surface: 458.493	Negative charged surface: 164.42	Volume: 348.25
Hydrophobic surface: 476.981	Hydrophilic surface: 145.932

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:

MMs01538214
ENAMINE-ZINC04306802