MMsINC Database Search


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MMsINC code: MMs00406204

Type: Ionized
Formula: C₁₅H₂₄N₃O₄S+

SMILES:

S(=O)(=O)(N(CC(=O)NCC[NH+]1CCOCC1)c1ccccc1)C

InChI:

InChI=1/C15H23N3O4S/c1-23(20,21)18(14-5-3-2-4-6-14)13-15(19)16-7-8-17-9-11-22-12-10-17/h2-6H,7-13H2,1H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3383 kcal/mol

Physical Properties
Molecular Weight: 342.44 g/mol	logS: -1.63599	SlogP: -1.5161	Reactive groups: 0

Topological Properties
Globularity: 0.0616889	Sterimol/B1: 2.3703	Sterimol/B2: 3.81787	Sterimol/B3: 3.92353
Sterimol/B4: 7.40024	Sterimol/L: 17.1488

Surface and Volume Properties
Accessible surface: 592.986	Positive charged surface: 415.316	Negative charged surface: 177.67	Volume: 320.875
Hydrophobic surface: 467.821	Hydrophilic surface: 125.165

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:

MMs00406203
ASINEX-ZINC04938193