MMsINC Database Search


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MMsINC code: MMs01522814

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NCCC

InChI:

InChI=1/C18H20N2O3S/c1-2-11-19-18(21)15-7-5-8-16(13-15)24(22,23)20-12-10-14-6-3-4-9-17(14)20/h3-9,13H,2,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.547 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.98128	SlogP: 2.57777	Reactive groups: 0

Topological Properties
Globularity: 0.0719734	Sterimol/B1: 3.04511	Sterimol/B2: 3.97781	Sterimol/B3: 5.63693
Sterimol/B4: 5.64893	Sterimol/L: 18.061

Surface and Volume Properties
Accessible surface: 594.534	Positive charged surface: 355.856	Negative charged surface: 238.678	Volume: 321.5
Hydrophobic surface: 475.152	Hydrophilic surface: 119.382

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.