MMsINC Database Search


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MMsINC code: MMs01507546

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S₂

SMILES:

s1cccc1CNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1

InChI:

InChI=1/C18H22N2O3S2/c21-18(19-14-16-8-6-12-24-16)15-7-5-9-17(13-15)25(22,23)20-10-3-1-2-4-11-20/h5-9,12-13H,1-4,10-11,14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8542 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -3.97506	SlogP: 3.5092	Reactive groups: 0

Topological Properties
Globularity: 0.049707	Sterimol/B1: 2.48537	Sterimol/B2: 3.84583	Sterimol/B3: 3.98643
Sterimol/B4: 7.10332	Sterimol/L: 19.1819

Surface and Volume Properties
Accessible surface: 618.991	Positive charged surface: 346.721	Negative charged surface: 272.27	Volume: 343.25
Hydrophobic surface: 525.76	Hydrophilic surface: 93.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.