MMsINC Database Search


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MMsINC code: MMs00180977

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)N1CCOCC1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7317 kcal/mol

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

Topological Properties
Globularity: 0.151763	Sterimol/B1: 2.22758	Sterimol/B2: 4.41279	Sterimol/B3: 4.52324
Sterimol/B4: 7.83402	Sterimol/L: 15.7446

Surface and Volume Properties
Accessible surface: 594.701	Positive charged surface: 377.111	Negative charged surface: 217.591	Volume: 325.75
Hydrophobic surface: 468.124	Hydrophilic surface: 126.577

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.