MMsINC Database Search


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MMsINC code: MMs00182168

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OCC)=O)c1cc(ccc1C)C)C

InChI:

InChI=1/C20H24N2O5S/c1-5-27-20(24)16-8-6-7-9-17(16)21-19(23)13-22(28(4,25)26)18-12-14(2)10-11-15(18)3/h6-12H,5,13H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3159 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.6382	SlogP: 2.88484	Reactive groups: 0

Topological Properties
Globularity: 0.196487	Sterimol/B1: 2.50164	Sterimol/B2: 5.35405	Sterimol/B3: 5.49263
Sterimol/B4: 8.57557	Sterimol/L: 15.4831

Surface and Volume Properties
Accessible surface: 668.723	Positive charged surface: 403.372	Negative charged surface: 265.351	Volume: 374.125
Hydrophobic surface: 546.12	Hydrophilic surface: 122.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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.