MMsINC Database Search


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MMsINC code: MMs01629144

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)Cc2ccccc2)ccc1

InChI:

InChI=1/C18H20N2O4S/c21-18(13-15-5-2-1-3-6-15)19-16-7-4-8-17(14-16)25(22,23)20-9-11-24-12-10-20/h1-8,14H,9-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9358 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.62138	SlogP: 1.88867	Reactive groups: 0

Topological Properties
Globularity: 0.0457689	Sterimol/B1: 3.79637	Sterimol/B2: 3.90093	Sterimol/B3: 4.65987
Sterimol/B4: 4.7223	Sterimol/L: 18.8315

Surface and Volume Properties
Accessible surface: 610.858	Positive charged surface: 393.622	Negative charged surface: 217.236	Volume: 329.25
Hydrophobic surface: 507.743	Hydrophilic surface: 103.115

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.