MMsINC Database Search


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MMsINC code: MMs02773586

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCC(=O)NC2CCCCCC2)cc1

InChI:

InChI=1/C18H28N2O4S/c1-14(2)20-25(22,23)17-11-9-16(10-12-17)24-13-18(21)19-15-7-5-3-4-6-8-15/h9-12,14-15,20H,3-8,13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6863 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -4.08659	SlogP: 2.5911	Reactive groups: 0

Topological Properties
Globularity: 0.0476977	Sterimol/B1: 2.47648	Sterimol/B2: 3.54153	Sterimol/B3: 4.25982
Sterimol/B4: 6.54263	Sterimol/L: 19.5629

Surface and Volume Properties
Accessible surface: 641.828	Positive charged surface: 425.373	Negative charged surface: 216.455	Volume: 350.625
Hydrophobic surface: 473.319	Hydrophilic surface: 168.509

Pharmacophoric Properties
Hydrogen bond donors: 2	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.