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MMsINC code: MMs02725419

Type: Neutral
Formula: C₂₂H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C22H20N2O5S/c1-24(15-16-7-3-2-4-8-16)30(28,29)18-13-11-17(12-14-18)23-21(25)19-9-5-6-10-20(19)22(26)27/h2-14H,15H2,1H3,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.622 kcal/mol

Physical Properties
Molecular Weight: 424.477 g/mol	logS: -5.00573	SlogP: 3.7242	Reactive groups: 0

Topological Properties
Globularity: 0.0473966	Sterimol/B1: 2.43281	Sterimol/B2: 2.95802	Sterimol/B3: 5.43854
Sterimol/B4: 6.40911	Sterimol/L: 21.2048

Surface and Volume Properties
Accessible surface: 674.857	Positive charged surface: 382.267	Negative charged surface: 292.59	Volume: 383.375
Hydrophobic surface: 512.44	Hydrophilic surface: 162.417

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02725420
PUBCHEM-ZINC00675456