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MMsINC code: MMs01322053

Type: Ionized
Formula: C₂₁H₂₆N₃O₄S+

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C21H25N3O4S/c25-21(22-9-11-23-12-14-28-15-13-23)18-5-3-6-19(16-18)29(26,27)24-10-8-17-4-1-2-7-20(17)24/h1-7,16H,8-15H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9975 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -3.61728	SlogP: 0.08287	Reactive groups: 0

Topological Properties
Globularity: 0.0828244	Sterimol/B1: 2.38697	Sterimol/B2: 3.59741	Sterimol/B3: 5.0687
Sterimol/B4: 9.39843	Sterimol/L: 17.1899

Surface and Volume Properties
Accessible surface: 669.989	Positive charged surface: 467.481	Negative charged surface: 202.508	Volume: 390.75
Hydrophobic surface: 538	Hydrophilic surface: 131.989

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:

MMs01322052
ENAMINE-ZINC03236226