MMsINC Database Search


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MMsINC code: MMs00187672

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NCc1occc1)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C22H24N2O4S/c1-16-6-11-20(13-17(16)2)24(29(3,26)27)15-18-7-9-19(10-8-18)22(25)23-14-21-5-4-12-28-21/h4-13H,14-15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7509 kcal/mol

Physical Properties
Molecular Weight: 412.51 g/mol	logS: -5.67978	SlogP: 4.32544	Reactive groups: 0

Topological Properties
Globularity: 0.0852949	Sterimol/B1: 1.969	Sterimol/B2: 3.38738	Sterimol/B3: 4.50181
Sterimol/B4: 9.69091	Sterimol/L: 16.9401

Surface and Volume Properties
Accessible surface: 699.094	Positive charged surface: 388.578	Negative charged surface: 310.516	Volume: 389.5
Hydrophobic surface: 582.813	Hydrophilic surface: 116.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.