MMsINC Database Search


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MMsINC code: MMs00910239

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)N1CCOCC1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3134 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.85226	SlogP: 2.26822	Reactive groups: 0

Topological Properties
Globularity: 0.11603	Sterimol/B1: 1.969	Sterimol/B2: 3.43848	Sterimol/B3: 4.07274
Sterimol/B4: 8.47815	Sterimol/L: 13.8885

Surface and Volume Properties
Accessible surface: 573.234	Positive charged surface: 367.666	Negative charged surface: 205.568	Volume: 325.875
Hydrophobic surface: 447.203	Hydrophilic surface: 126.031

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.