MMsINC Database Search


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MMsINC code: MMs00513686

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1c(C)c([nH]c1C)C(OCC)=O)Cc1occc1)C

InChI:

InChI=1/C16H22N2O5S/c1-5-22-16(19)15-11(2)14(12(3)17-15)10-18(24(4,20)21)9-13-7-6-8-23-13/h6-8,17H,5,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7299 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -2.54089	SlogP: 2.89584	Reactive groups: 0

Topological Properties
Globularity: 0.0738356	Sterimol/B1: 3.10356	Sterimol/B2: 4.00756	Sterimol/B3: 4.36444
Sterimol/B4: 6.17706	Sterimol/L: 18.2123

Surface and Volume Properties
Accessible surface: 588.289	Positive charged surface: 345.859	Negative charged surface: 242.43	Volume: 326.625
Hydrophobic surface: 435.637	Hydrophilic surface: 152.652

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.