MMsINC Database Search


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MMsINC code: MMs00348251

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)NCCOc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5976 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.47316	SlogP: 1.81747	Reactive groups: 0

Topological Properties
Globularity: 0.0373486	Sterimol/B1: 2.52263	Sterimol/B2: 2.98532	Sterimol/B3: 4.14424
Sterimol/B4: 8.23786	Sterimol/L: 17.4493

Surface and Volume Properties
Accessible surface: 623.131	Positive charged surface: 371.261	Negative charged surface: 251.87	Volume: 329.125
Hydrophobic surface: 516.843	Hydrophilic surface: 106.288

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.