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MMsINC code: MMs00485202

Type: Ionized
Formula: C₂₄H₂₄NO₂S-

SMILES:

S(C(c1ccccc1)(c1ccccc1)c1ccccc1)C(C(N)C(=O)[O-])(C)C

InChI:

InChI=1/C24H25NO2S/c1-23(2,21(25)22(26)27)28-24(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,25H2,1-2H3,(H,26,27)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.902 kcal/mol

Physical Properties
Molecular Weight: 390.527 g/mol	logS: -6.48819	SlogP: 3.879	Reactive groups: 0

Topological Properties
Globularity: 0.486797	Sterimol/B1: 4.06185	Sterimol/B2: 5.14037	Sterimol/B3: 6.40792
Sterimol/B4: 7.25769	Sterimol/L: 14.2727

Surface and Volume Properties
Accessible surface: 614.814	Positive charged surface: 350.082	Negative charged surface: 264.732	Volume: 395
Hydrophobic surface: 472.477	Hydrophilic surface: 142.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00485201
BACHEM-ZINC04899685