MMsINC Database Search


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MMsINC code: MMs00177058

Type: Ionized
Formula: C₂₂H₂₈N₃O₄S+

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2ccc(cc2)C[NH+]2CCOCC2)cc1

InChI:

InChI=1/C22H27N3O4S/c26-22(19-5-3-18(4-6-19)17-24-13-15-29-16-14-24)23-20-7-9-21(10-8-20)30(27,28)25-11-1-2-12-25/h3-10H,1-2,11-17H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0169 kcal/mol

Physical Properties
Molecular Weight: 430.549 g/mol	logS: -3.95935	SlogP: 1.4049	Reactive groups: 0

Topological Properties
Globularity: 0.0499774	Sterimol/B1: 2.32403	Sterimol/B2: 4.2999	Sterimol/B3: 4.66158
Sterimol/B4: 6.51288	Sterimol/L: 21.4014

Surface and Volume Properties
Accessible surface: 708.946	Positive charged surface: 488.284	Negative charged surface: 220.662	Volume: 406.875
Hydrophobic surface: 567.821	Hydrophilic surface: 141.125

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:

MMs00177057
ASINEX-ZINC00813594