MMsINC Database Search


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MMsINC code: MMs01584473

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)COC(=O)c2ccccc2O)ccc1

InChI:

InChI=1/C19H22N2O6S/c1-3-21(4-2)28(25,26)15-9-7-8-14(12-15)20-18(23)13-27-19(24)16-10-5-6-11-17(16)22/h5-12,22H,3-4,13H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3766 kcal/mol

Physical Properties
Molecular Weight: 406.459 g/mol	logS: -3.96907	SlogP: 2.2182	Reactive groups: 0

Topological Properties
Globularity: 0.0668825	Sterimol/B1: 2.52262	Sterimol/B2: 3.29709	Sterimol/B3: 4.99032
Sterimol/B4: 7.46034	Sterimol/L: 20.1238

Surface and Volume Properties
Accessible surface: 666.259	Positive charged surface: 398.127	Negative charged surface: 268.132	Volume: 366.875
Hydrophobic surface: 453.462	Hydrophilic surface: 212.797

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.