MMsINC Database Search


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MMsINC code: MMs00145936

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)c1ccccc1CC)C

InChI:

InChI=1/C19H22N2O5S/c1-4-14-9-5-8-12-17(14)21(27(3,24)25)13-18(22)20-16-11-7-6-10-15(16)19(23)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)=121.405 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.35229	SlogP: 2.44027	Reactive groups: 0

Topological Properties
Globularity: 0.115122	Sterimol/B1: 2.52996	Sterimol/B2: 3.22139	Sterimol/B3: 6.40722
Sterimol/B4: 7.33541	Sterimol/L: 15.9127

Surface and Volume Properties
Accessible surface: 630.277	Positive charged surface: 386.245	Negative charged surface: 244.032	Volume: 354.875
Hydrophobic surface: 508.381	Hydrophilic surface: 121.896

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.