MMsINC Database Search


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MMsINC code: MMs01990876

Type: Ionized
Formula: C₂₀H₂₁N₂O₆S-

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(ccc1)C(=O)[O-])c1ccc(OC)cc1C

InChI:

InChI=1/C20H22N2O6S/c1-14-12-17(28-2)6-7-18(14)29(26,27)22-10-8-21(9-11-22)19(23)15-4-3-5-16(13-15)20(24)25/h3-7,12-13H,8-11H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4307 kcal/mol

Physical Properties
Molecular Weight: 417.462 g/mol	logS: -3.72246	SlogP: 0.51382	Reactive groups: 0

Topological Properties
Globularity: 0.15922	Sterimol/B1: 2.27486	Sterimol/B2: 4.24756	Sterimol/B3: 6.36385
Sterimol/B4: 7.55423	Sterimol/L: 17.7958

Surface and Volume Properties
Accessible surface: 647.971	Positive charged surface: 377.535	Negative charged surface: 270.435	Volume: 370.625
Hydrophobic surface: 459.686	Hydrophilic surface: 188.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01990875
IFLAB-ZINC02457828