MMsINC Database Search


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MMsINC code: MMs00333553

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S

SMILES:

S(=O)(=O)(NCCC)c1ccc(OCC(=O)NCc2cc3OCOc3cc2)cc1

InChI:

InChI=1/C19H22N2O6S/c1-2-9-21-28(23,24)16-6-4-15(5-7-16)25-12-19(22)20-11-14-3-8-17-18(10-14)27-13-26-17/h3-8,10,21H,2,9,11-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9773 kcal/mol

Physical Properties
Molecular Weight: 406.459 g/mol	logS: -3.69779	SlogP: 2.0652	Reactive groups: 0

Topological Properties
Globularity: 0.0427015	Sterimol/B1: 2.07662	Sterimol/B2: 3.20404	Sterimol/B3: 5.05343
Sterimol/B4: 8.41896	Sterimol/L: 20.92

Surface and Volume Properties
Accessible surface: 700.771	Positive charged surface: 442.893	Negative charged surface: 257.878	Volume: 361.75
Hydrophobic surface: 473.277	Hydrophilic surface: 227.494

Pharmacophoric Properties
Hydrogen bond donors: 2	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.