MMsINC Database Search


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MMsINC code: MMs01471138

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)NCCOC

InChI:

InChI=1/C18H22N2O4S/c1-3-20(16-7-5-4-6-8-16)25(22,23)17-11-9-15(10-12-17)18(21)19-13-14-24-2/h4-12H,3,13-14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8515 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.73828	SlogP: 2.278	Reactive groups: 0

Topological Properties
Globularity: 0.0735248	Sterimol/B1: 2.51704	Sterimol/B2: 2.92218	Sterimol/B3: 5.45976
Sterimol/B4: 7.04807	Sterimol/L: 18.0718

Surface and Volume Properties
Accessible surface: 616.44	Positive charged surface: 394.015	Negative charged surface: 222.425	Volume: 339.625
Hydrophobic surface: 491.694	Hydrophilic surface: 124.746

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.