MMsINC Database Search


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MMsINC code: MMs00171352

Type: Neutral
Formula: C₁₆H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)c1cc(ccc1OC)C)C

InChI:

InChI=1/C16H20N2O5S/c1-12-6-7-15(22-2)14(9-12)18(24(3,20)21)11-16(19)17-10-13-5-4-8-23-13/h4-9H,10-11H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5363 kcal/mol

Physical Properties
Molecular Weight: 352.411 g/mol	logS: -3.51478	SlogP: 1.94542	Reactive groups: 0

Topological Properties
Globularity: 0.185001	Sterimol/B1: 2.40611	Sterimol/B2: 4.29681	Sterimol/B3: 6.39899
Sterimol/B4: 7.30684	Sterimol/L: 16.1912

Surface and Volume Properties
Accessible surface: 597.131	Positive charged surface: 365.864	Negative charged surface: 231.267	Volume: 319.75
Hydrophobic surface: 494.851	Hydrophilic surface: 102.28

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.