MMsINC Database Search


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MMsINC code: MMs00169815

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(OCC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C20H24N2O5S/c23-20(22-12-14-26-15-13-22)16-27-18-6-8-19(9-7-18)28(24,25)21-11-10-17-4-2-1-3-5-17/h1-9,21H,10-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.396 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -3.46067	SlogP: 1.44517	Reactive groups: 0

Topological Properties
Globularity: 0.0606554	Sterimol/B1: 2.56347	Sterimol/B2: 3.46917	Sterimol/B3: 4.50591
Sterimol/B4: 10.2311	Sterimol/L: 18.1209

Surface and Volume Properties
Accessible surface: 690.937	Positive charged surface: 435.663	Negative charged surface: 255.275	Volume: 373.125
Hydrophobic surface: 552.217	Hydrophilic surface: 138.72

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.