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MMsINC code: MMs03721672

Type: Neutral
Formula: C₂₄H₂₁NO₄S

SMILES:

s1cccc1C1N(Cc2ccccc2)C(=O)C(O)=C1C(=O)c1cc(OCC)ccc1

InChI:

InChI=1/C24H21NO4S/c1-2-29-18-11-6-10-17(14-18)22(26)20-21(19-12-7-13-30-19)25(24(28)23(20)27)15-16-8-4-3-5-9-16/h3-14,21,27H,2,15H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4546 kcal/mol

Physical Properties
Molecular Weight: 419.501 g/mol	logS: -5.81476	SlogP: 5.2872	Reactive groups: 1

Topological Properties
Globularity: 0.0714764	Sterimol/B1: 3.64769	Sterimol/B2: 4.735	Sterimol/B3: 4.74261
Sterimol/B4: 6.05178	Sterimol/L: 19.1756

Surface and Volume Properties
Accessible surface: 654.618	Positive charged surface: 385.041	Negative charged surface: 269.577	Volume: 393.5
Hydrophobic surface: 512.997	Hydrophilic surface: 141.621

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03721673
PUBCHEM-ZINC06420042