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MMsINC code: MMs00485201

Type: Neutral
Formula: C₂₄H₂₅NO₂S

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)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=272.176 kcal/mol

Physical Properties
Molecular Weight: 391.535 g/mol	logS: -6.22774	SlogP: 5.2137	Reactive groups: 0

Topological Properties
Globularity: 0.413973	Sterimol/B1: 4.40161	Sterimol/B2: 5.46937	Sterimol/B3: 5.53799
Sterimol/B4: 6.50881	Sterimol/L: 14.2581

Surface and Volume Properties
Accessible surface: 588.371	Positive charged surface: 353.074	Negative charged surface: 235.298	Volume: 378.625
Hydrophobic surface: 442.174	Hydrophilic surface: 146.197

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

MMs00485202
BACHEM-ZINC04899685