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MMsINC code: MMs03902809

Type: Neutral
Formula: C₂₂H₂₁NO₄S

SMILES:

S(=O)(=O)(Nc1ccccc1Cc1ccccc1)c1ccc(cc1)CCC(O)=O

InChI:

InChI=1/C22H21NO4S/c24-22(25)15-12-17-10-13-20(14-11-17)28(26,27)23-21-9-5-4-8-19(21)16-18-6-2-1-3-7-18/h1-11,13-14,23H,12,15-16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8943 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -4.76244	SlogP: 4.09534	Reactive groups: 0

Topological Properties
Globularity: 0.212643	Sterimol/B1: 2.11983	Sterimol/B2: 4.79952	Sterimol/B3: 5.54173
Sterimol/B4: 8.80005	Sterimol/L: 15.4387

Surface and Volume Properties
Accessible surface: 592.93	Positive charged surface: 330.319	Negative charged surface: 262.61	Volume: 366.125
Hydrophobic surface: 421.394	Hydrophilic surface: 171.536

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03902810
PUBCHEM-ZINC06919744