MMsINC Database Search


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MMsINC code: MMs01421337

Type: Neutral
Formula: C₂₃H₂₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C23H29N3O4S/c27-23(24-20-7-9-21(10-8-20)25-15-17-30-18-16-25)19-5-11-22(12-6-19)31(28,29)26-13-3-1-2-4-14-26/h5-12H,1-4,13-18H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.161 kcal/mol

Physical Properties
Molecular Weight: 443.568 g/mol	logS: -4.44324	SlogP: 3.3402	Reactive groups: 0

Topological Properties
Globularity: 0.0253446	Sterimol/B1: 2.27079	Sterimol/B2: 3.59692	Sterimol/B3: 4.34101
Sterimol/B4: 6.32586	Sterimol/L: 22.6714

Surface and Volume Properties
Accessible surface: 705.64	Positive charged surface: 479.089	Negative charged surface: 226.551	Volume: 412.375
Hydrophobic surface: 597.965	Hydrophilic surface: 107.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.