MMsINC Database Search


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MMsINC code: MMs01462488

Type: Neutral
Formula: C₂₁H₂₅NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1OC)C(Oc1c(C)c(ccc1C)C)=O

InChI:

InChI=1/C21H25NO6S/c1-14-5-6-15(2)20(16(14)3)28-21(23)17-7-8-18(26-4)19(13-17)29(24,25)22-9-11-27-12-10-22/h5-8,13H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.701 kcal/mol

Physical Properties
Molecular Weight: 419.498 g/mol	logS: -4.54922	SlogP: 2.86056	Reactive groups: 0

Topological Properties
Globularity: 0.0826975	Sterimol/B1: 3.06381	Sterimol/B2: 3.14841	Sterimol/B3: 5.40184
Sterimol/B4: 7.79423	Sterimol/L: 17.9698

Surface and Volume Properties
Accessible surface: 669.31	Positive charged surface: 444.515	Negative charged surface: 224.795	Volume: 386.625
Hydrophobic surface: 583.483	Hydrophilic surface: 85.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.