MMsINC Database Search


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MMsINC code: MMs00235180

Type: Neutral
Formula: C₁₉H₂₄N₂O₅S₂

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccc(S(=O)(=O)NCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H24N2O5S2/c1-26-17-8-6-15(7-9-17)14-20-27(22,23)18-10-12-19(13-11-18)28(24,25)21-16-4-2-3-5-16/h6-13,16,20-21H,2-5,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1992 kcal/mol

Physical Properties
Molecular Weight: 424.542 g/mol	logS: -3.83504	SlogP: 2.661	Reactive groups: 0

Topological Properties
Globularity: 0.0479841	Sterimol/B1: 3.22883	Sterimol/B2: 4.6977	Sterimol/B3: 4.7615
Sterimol/B4: 5.25515	Sterimol/L: 21.6814

Surface and Volume Properties
Accessible surface: 688.303	Positive charged surface: 417.897	Negative charged surface: 270.406	Volume: 375.875
Hydrophobic surface: 520.278	Hydrophilic surface: 168.025

Pharmacophoric Properties
Hydrogen bond donors: 2	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.