MMsINC Database Search


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MMsINC code: MMs01486704

Type: Neutral
Formula: C₂₂H₂₁NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1OC)C(Oc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C22H21NO6S/c1-27-20-9-7-18(15-21(20)30(25,26)23-10-12-28-13-11-23)22(24)29-19-8-6-16-4-2-3-5-17(16)14-19/h2-9,14-15H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.159 kcal/mol

Physical Properties
Molecular Weight: 427.477 g/mol	logS: -5.63224	SlogP: 3.0885	Reactive groups: 0

Topological Properties
Globularity: 0.059526	Sterimol/B1: 2.34631	Sterimol/B2: 3.29416	Sterimol/B3: 4.95253
Sterimol/B4: 8.84932	Sterimol/L: 19.8083

Surface and Volume Properties
Accessible surface: 682.982	Positive charged surface: 426.504	Negative charged surface: 245.8	Volume: 381.5
Hydrophobic surface: 585.782	Hydrophilic surface: 97.2

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.