MMsINC Database Search


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MMsINC code: MMs00147222

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(OCC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C20H24N2O5S/c1-21(15-17-5-3-2-4-6-17)28(24,25)19-9-7-18(8-10-19)27-16-20(23)22-11-13-26-14-12-22/h2-10H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8484 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -3.47478	SlogP: 2.0113	Reactive groups: 0

Topological Properties
Globularity: 0.0306147	Sterimol/B1: 2.04614	Sterimol/B2: 3.12664	Sterimol/B3: 4.36007
Sterimol/B4: 6.58117	Sterimol/L: 21.8793

Surface and Volume Properties
Accessible surface: 667.801	Positive charged surface: 445.049	Negative charged surface: 222.752	Volume: 373.625
Hydrophobic surface: 560.377	Hydrophilic surface: 107.424

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.