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MMsINC code: MMs01781317

Type: Neutral
Formula: C₂₄H₂₅NO₄S

SMILES:

s1cc(-c2ccc(OCC)cc2)c(C(O)=O)c1NC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H25NO4S/c1-5-29-18-12-8-15(9-13-18)19-14-30-22(20(19)23(27)28)25-21(26)16-6-10-17(11-7-16)24(2,3)4/h6-14H,5H2,1-4H3,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.25 kcal/mol

Physical Properties
Molecular Weight: 423.533 g/mol	logS: -8.11283	SlogP: 6.0618	Reactive groups: 0

Topological Properties
Globularity: 0.0208255	Sterimol/B1: 2.48372	Sterimol/B2: 3.45981	Sterimol/B3: 3.72179
Sterimol/B4: 7.03098	Sterimol/L: 22.4191

Surface and Volume Properties
Accessible surface: 721.51	Positive charged surface: 414.531	Negative charged surface: 306.979	Volume: 404
Hydrophobic surface: 532.777	Hydrophilic surface: 188.733

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01781318
IBS-ZINC02060364