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MMsINC code: MMs01934241

Type: Neutral
Formula: C₂₂H₁₇NO₄S

SMILES:

S1(=O)(=O)N(Cc2ccccc2)C(C(=O)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C22H17NO4S/c24-21(17-11-5-2-6-12-17)20-22(25)18-13-7-8-14-19(18)28(26,27)23(20)15-16-9-3-1-4-10-16/h1-14,20H,15H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4459 kcal/mol

Physical Properties
Molecular Weight: 391.447 g/mol	logS: -5.61934	SlogP: 3.5917	Reactive groups: 0

Topological Properties
Globularity: 0.179225	Sterimol/B1: 2.12872	Sterimol/B2: 3.90729	Sterimol/B3: 4.77688
Sterimol/B4: 9.60616	Sterimol/L: 14.1175

Surface and Volume Properties
Accessible surface: 582.724	Positive charged surface: 288.577	Negative charged surface: 294.147	Volume: 349.375
Hydrophobic surface: 491.66	Hydrophilic surface: 91.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01934242
IBS-ZINC05246720