MMsINC Database Search


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MMsINC code: MMs02772034

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1c(cccc1C)C)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C19H22N2O4S/c1-13-7-5-8-14(2)19(13)20-18(23)12-21(26(4,24)25)17-10-6-9-16(11-17)15(3)22/h5-11H,12H2,1-4H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.034 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.92808	SlogP: 2.91074	Reactive groups: 0

Topological Properties
Globularity: 0.181882	Sterimol/B1: 3.59579	Sterimol/B2: 3.64233	Sterimol/B3: 5.05447
Sterimol/B4: 7.12964	Sterimol/L: 15.2266

Surface and Volume Properties
Accessible surface: 597.118	Positive charged surface: 326.519	Negative charged surface: 270.599	Volume: 348.25
Hydrophobic surface: 468.766	Hydrophilic surface: 128.352

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.