MMsINC Database Search


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MMsINC code: MMs00375759

Type: Ionized
Formula: C₁₇H₂₀N₂O₅S

SMILES:

S(=O)(=O)([O-])CCc1cc[n+](cc1)CCOc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H20N2O5S/c1-14(20)18-16-2-4-17(5-3-16)24-12-11-19-9-6-15(7-10-19)8-13-25(21,22)23/h2-7,9-10H,8,11-13H2,1H3,(H-,18,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0685 kcal/mol

Physical Properties
Molecular Weight: 364.422 g/mol	logS: -2.17763	SlogP: 1.36557	Reactive groups: 0

Topological Properties
Globularity: 0.024698	Sterimol/B1: 2.33656	Sterimol/B2: 3.63848	Sterimol/B3: 3.63918
Sterimol/B4: 5.55342	Sterimol/L: 22.6615

Surface and Volume Properties
Accessible surface: 644.375	Positive charged surface: 375.926	Negative charged surface: 268.449	Volume: 332
Hydrophobic surface: 434.377	Hydrophilic surface: 209.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs00375758
ASINEX-ZINC04832790