MMsINC Database Search


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MMsINC code: MMs01298099

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)N(C)c1ccccc1

InChI:

InChI=1/C18H20N2O4S/c1-19(16-5-3-2-4-6-16)18(21)15-7-9-17(10-8-15)25(22,23)20-11-13-24-14-12-20/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.863 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.45392	SlogP: 1.9841	Reactive groups: 0

Topological Properties
Globularity: 0.0430164	Sterimol/B1: 2.74197	Sterimol/B2: 3.70383	Sterimol/B3: 4.26466
Sterimol/B4: 5.79824	Sterimol/L: 18.0851

Surface and Volume Properties
Accessible surface: 580.798	Positive charged surface: 370.19	Negative charged surface: 210.609	Volume: 322.875
Hydrophobic surface: 488.621	Hydrophilic surface: 92.177

Pharmacophoric Properties
Hydrogen bond donors: 0	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.