MMsINC Database Search


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MMsINC code: MMs01966553

Type: Neutral
Formula: C₂₀H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C1Oc2c(OC1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C20H22N2O6S/c1-26-15-6-8-16(9-7-15)29(24,25)22-12-10-21(11-13-22)20(23)19-14-27-17-4-2-3-5-18(17)28-19/h2-9,19H,10-14H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.081 kcal/mol

Physical Properties
Molecular Weight: 418.47 g/mol	logS: -3.60818	SlogP: 1.3681	Reactive groups: 0

Topological Properties
Globularity: 0.0691253	Sterimol/B1: 2.06985	Sterimol/B2: 3.85421	Sterimol/B3: 4.60497
Sterimol/B4: 8.22135	Sterimol/L: 19.1824

Surface and Volume Properties
Accessible surface: 659.477	Positive charged surface: 424.213	Negative charged surface: 235.264	Volume: 365.5
Hydrophobic surface: 544.632	Hydrophilic surface: 114.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.