MMsINC Database Search


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MMsINC code: MMs00579705

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)C)c1c2c(nccc2)c(OC)cc1

InChI:

InChI=1/C18H16N2O4S/c1-12(21)13-6-3-4-8-15(13)20-25(22,23)17-10-9-16(24-2)18-14(17)7-5-11-19-18/h3-11,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1804 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -3.99791	SlogP: 3.2468	Reactive groups: 0

Topological Properties
Globularity: 0.288856	Sterimol/B1: 2.38596	Sterimol/B2: 4.21625	Sterimol/B3: 6.91437
Sterimol/B4: 7.19775	Sterimol/L: 13.3904

Surface and Volume Properties
Accessible surface: 543.021	Positive charged surface: 339.702	Negative charged surface: 200.647	Volume: 313.375
Hydrophobic surface: 430.205	Hydrophilic surface: 112.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.