MMsINC Database Search


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MMsINC code: MMs00226851

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1cc(OC)ccc1)C

InChI:

InChI=1/C19H22N2O6S/c1-4-27-19(23)14-8-10-15(11-9-14)20-18(22)13-21(28(3,24)25)16-6-5-7-17(12-16)26-2/h5-12H,4,13H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.313 kcal/mol

Physical Properties
Molecular Weight: 406.459 g/mol	logS: -4.05419	SlogP: 2.2766	Reactive groups: 0

Topological Properties
Globularity: 0.0999316	Sterimol/B1: 3.88377	Sterimol/B2: 4.56775	Sterimol/B3: 5.28168
Sterimol/B4: 7.23014	Sterimol/L: 18.6265

Surface and Volume Properties
Accessible surface: 678.103	Positive charged surface: 423.364	Negative charged surface: 254.739	Volume: 365.25
Hydrophobic surface: 506.871	Hydrophilic surface: 171.232

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.