MMsINC Database Search


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MMsINC code: MMs01304935

Type: Neutral
Formula: C₁₈H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)N1CCCCC1CC

InChI:

InChI=1/C18H26N2O4S/c1-2-16-7-3-4-9-20(16)18(21)15-6-5-8-17(14-15)25(22,23)19-10-12-24-13-11-19/h5-6,8,14,16H,2-4,7,9-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.101 kcal/mol

Physical Properties
Molecular Weight: 366.482 g/mol	logS: -2.91319	SlogP: 2.1122	Reactive groups: 0

Topological Properties
Globularity: 0.0523116	Sterimol/B1: 2.5206	Sterimol/B2: 2.55571	Sterimol/B3: 4.69676
Sterimol/B4: 8.11654	Sterimol/L: 16.3074

Surface and Volume Properties
Accessible surface: 600.289	Positive charged surface: 429.559	Negative charged surface: 170.73	Volume: 339.5
Hydrophobic surface: 489.527	Hydrophilic surface: 110.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.