MMsINC Database Search


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MMsINC code: MMs02779026

Type: Neutral
Formula: C₁₉H₂₃NO₇S

SMILES:

S(=O)(=O)(NCCc1cc(OC)c(OC)cc1)c1ccc(OCC(OC)=O)cc1

InChI:

InChI=1/C19H23NO7S/c1-24-17-9-4-14(12-18(17)25-2)10-11-20-28(22,23)16-7-5-15(6-8-16)27-13-19(21)26-3/h4-9,12,20H,10-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7663 kcal/mol

Physical Properties
Molecular Weight: 409.459 g/mol	logS: -3.61154	SlogP: 1.77657	Reactive groups: 1

Topological Properties
Globularity: 0.102874	Sterimol/B1: 2.36725	Sterimol/B2: 2.78887	Sterimol/B3: 6.61022
Sterimol/B4: 10.0935	Sterimol/L: 18.3964

Surface and Volume Properties
Accessible surface: 717.89	Positive charged surface: 496.773	Negative charged surface: 221.117	Volume: 370.75
Hydrophobic surface: 558.285	Hydrophilic surface: 159.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.