MMsINC Database Search


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MMsINC code: MMs01080793

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1c(OC)cccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O5S/c1-15-7-9-16(10-8-15)28(24,25)22-13-11-21(12-14-22)20(23)19-17(26-2)5-4-6-18(19)27-3/h4-10H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.875 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -3.85644	SlogP: 2.15892	Reactive groups: 0

Topological Properties
Globularity: 0.0869369	Sterimol/B1: 3.92302	Sterimol/B2: 4.00634	Sterimol/B3: 4.38313
Sterimol/B4: 6.63626	Sterimol/L: 17.8681

Surface and Volume Properties
Accessible surface: 654.836	Positive charged surface: 439.322	Negative charged surface: 215.514	Volume: 369.75
Hydrophobic surface: 566.048	Hydrophilic surface: 88.788

Pharmacophoric Properties
Hydrogen bond donors: 0	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.