MMsINC Database Search


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MMsINC code: MMs00423163

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CCCC(=O)Nc1cc2OCCOc2cc1)c1ccc(cc1)C)C

InChI:

InChI=1/C20H24N2O5S/c1-15-5-8-17(9-6-15)22(28(2,24)25)11-3-4-20(23)21-16-7-10-18-19(14-16)27-13-12-26-18/h5-10,14H,3-4,11-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.495 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.10208	SlogP: 2.95112	Reactive groups: 0

Topological Properties
Globularity: 0.0434597	Sterimol/B1: 2.08964	Sterimol/B2: 3.68596	Sterimol/B3: 4.19563
Sterimol/B4: 9.43977	Sterimol/L: 19.0768

Surface and Volume Properties
Accessible surface: 677.842	Positive charged surface: 434.908	Negative charged surface: 242.935	Volume: 369.75
Hydrophobic surface: 560.177	Hydrophilic surface: 117.665

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.