MMsINC Database Search


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MMsINC code: MMs03610586

Type: Neutral
Formula: C₁₉H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(C)c(OCC(=O)NCCOC)cc1

InChI:

InChI=1/C19H24N2O5S/c1-15-12-17(27(23,24)21-13-16-6-4-3-5-7-16)8-9-18(15)26-14-19(22)20-10-11-25-2/h3-9,12,21H,10-11,13-14H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.63 kcal/mol

Physical Properties
Molecular Weight: 392.476 g/mol	logS: -3.51682	SlogP: 1.88132	Reactive groups: 0

Topological Properties
Globularity: 0.0575132	Sterimol/B1: 2.38765	Sterimol/B2: 3.05888	Sterimol/B3: 6.16888
Sterimol/B4: 9.41053	Sterimol/L: 20.0344

Surface and Volume Properties
Accessible surface: 705.011	Positive charged surface: 462.069	Negative charged surface: 242.942	Volume: 366.25
Hydrophobic surface: 562.351	Hydrophilic surface: 142.66

Pharmacophoric Properties
Hydrogen bond donors: 2	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.