MMsINC Database Search


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MMsINC code: MMs01526130

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1)C(=O)N1CCOCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3644 kcal/mol

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

Topological Properties
Globularity: 0.258474	Sterimol/B1: 2.18234	Sterimol/B2: 2.38001	Sterimol/B3: 5.98122
Sterimol/B4: 8.71842	Sterimol/L: 12.142

Surface and Volume Properties
Accessible surface: 560.521	Positive charged surface: 358.092	Negative charged surface: 202.43	Volume: 325.875
Hydrophobic surface: 435.153	Hydrophilic surface: 125.368

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.