MMsINC Database Search


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MMsINC code: MMs00282691

Type: Neutral
Formula: C₂₀H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCCc1ccc(OC)cc1)c1ccc(OCC)cc1)C

InChI:

InChI=1/C20H26N2O5S/c1-4-27-19-11-7-17(8-12-19)22(28(3,24)25)15-20(23)21-14-13-16-5-9-18(26-2)10-6-16/h5-12H,4,13-15H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.572 kcal/mol

Physical Properties
Molecular Weight: 406.503 g/mol	logS: -3.72835	SlogP: 2.21877	Reactive groups: 0

Topological Properties
Globularity: 0.0362574	Sterimol/B1: 2.40112	Sterimol/B2: 3.62488	Sterimol/B3: 4.01866
Sterimol/B4: 11.6106	Sterimol/L: 18.8227

Surface and Volume Properties
Accessible surface: 710.83	Positive charged surface: 463.29	Negative charged surface: 247.54	Volume: 381.625
Hydrophobic surface: 575.013	Hydrophilic surface: 135.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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.