MMsINC Database Search


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MMsINC code: MMs00685194

Type: Neutral
Formula: C₂₂H₂₁NO₄S

SMILES:

s1cc(-c2ccc(OC)cc2)c(C(OCC)=O)c1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C22H21NO4S/c1-4-27-22(25)19-18(15-8-10-17(26-3)11-9-15)13-28-21(19)23-20(24)16-7-5-6-14(2)12-16/h5-13H,4H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.407 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -6.9795	SlogP: 5.16112	Reactive groups: 0

Topological Properties
Globularity: 0.0424892	Sterimol/B1: 2.12615	Sterimol/B2: 2.5169	Sterimol/B3: 5.01021
Sterimol/B4: 9.1129	Sterimol/L: 20.3906

Surface and Volume Properties
Accessible surface: 685.533	Positive charged surface: 407.483	Negative charged surface: 278.05	Volume: 374.25
Hydrophobic surface: 593.952	Hydrophilic surface: 91.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.