MMsINC Database Search


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MMsINC code: MMs01822036

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NC(=O)N1CCc2cc(OC)c(OC)cc2C1)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O5S/c1-13-4-6-16(7-5-13)27(23,24)20-19(22)21-9-8-14-10-17(25-2)18(26-3)11-15(14)12-21/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.668 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.07174	SlogP: 2.73519	Reactive groups: 0

Topological Properties
Globularity: 0.0477695	Sterimol/B1: 2.29046	Sterimol/B2: 4.15752	Sterimol/B3: 5.98787
Sterimol/B4: 6.0566	Sterimol/L: 19.3059

Surface and Volume Properties
Accessible surface: 646.424	Positive charged surface: 438.902	Negative charged surface: 207.522	Volume: 349.375
Hydrophobic surface: 534.096	Hydrophilic surface: 112.328

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.