MMsINC Database Search


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MMsINC code: MMs00321349

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(NC(=O)C)ccc1OC

InChI:

InChI=1/C17H18N2O4S/c1-12(20)18-14-7-8-16(23-2)17(11-14)24(21,22)19-10-9-13-5-3-4-6-15(13)19/h3-8,11H,9-10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3769 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.566	SlogP: 2.40497	Reactive groups: 0

Topological Properties
Globularity: 0.118826	Sterimol/B1: 2.79245	Sterimol/B2: 3.87569	Sterimol/B3: 5.07046
Sterimol/B4: 8.0215	Sterimol/L: 14.3828

Surface and Volume Properties
Accessible surface: 563.316	Positive charged surface: 348.945	Negative charged surface: 214.371	Volume: 311.875
Hydrophobic surface: 459.547	Hydrophilic surface: 103.769

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.