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MMsINC code: MMs01311492

Type: Ionized
Formula: C₂₀H₂₆N₃O₄S+

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)N1CC[NH+](CC1)CCO

InChI:

InChI=1/C20H25N3O4S/c1-21(18-7-3-2-4-8-18)28(26,27)19-9-5-6-17(16-19)20(25)23-12-10-22(11-13-23)14-15-24/h2-9,16,24H,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1498 kcal/mol

Physical Properties
Molecular Weight: 404.511 g/mol	logS: -2.98224	SlogP: -0.1553	Reactive groups: 0

Topological Properties
Globularity: 0.131061	Sterimol/B1: 2.45186	Sterimol/B2: 3.89379	Sterimol/B3: 6.25027
Sterimol/B4: 6.90797	Sterimol/L: 16.6518

Surface and Volume Properties
Accessible surface: 645.08	Positive charged surface: 446.242	Negative charged surface: 198.839	Volume: 383.625
Hydrophobic surface: 493.785	Hydrophilic surface: 151.295

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:

MMs01311491
ENAMINE-ZINC03218016