MMsINC Database Search


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MMsINC code: MMs00344600

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cc2OCOc2cc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C19H22N2O6S/c1-3-25-15-5-7-16(8-6-15)28(23,24)21(2)12-19(22)20-11-14-4-9-17-18(10-14)27-13-26-17/h4-10H,3,11-13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5543 kcal/mol

Physical Properties
Molecular Weight: 406.459 g/mol	logS: -3.5716	SlogP: 2.0173	Reactive groups: 0

Topological Properties
Globularity: 0.0704321	Sterimol/B1: 2.07785	Sterimol/B2: 2.92681	Sterimol/B3: 4.81723
Sterimol/B4: 10.4303	Sterimol/L: 18.6421

Surface and Volume Properties
Accessible surface: 663.552	Positive charged surface: 447.661	Negative charged surface: 215.89	Volume: 364.5
Hydrophobic surface: 484.249	Hydrophilic surface: 179.303

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.