MMsINC Database Search


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MMsINC code: MMs01933625

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNCc1cccc(OC)c1OC

InChI:

InChI=1/C17H22N2O4S/c1-22-16-5-3-4-14(17(16)23-2)12-19-11-10-13-6-8-15(9-7-13)24(18,20)21/h3-9,19H,10-12H2,1-2H3,(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4123 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.28212	SlogP: 1.94987	Reactive groups: 0

Topological Properties
Globularity: 0.0377264	Sterimol/B1: 2.25697	Sterimol/B2: 4.09242	Sterimol/B3: 4.69495
Sterimol/B4: 5.47912	Sterimol/L: 19.7297

Surface and Volume Properties
Accessible surface: 628.943	Positive charged surface: 422.05	Negative charged surface: 206.893	Volume: 327.875
Hydrophobic surface: 469.086	Hydrophilic surface: 159.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01933626
IBS-ZINC05244807