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MMsINC code: MMs01352472

Type: Neutral
Formula: C₁₆H₂₂NO₃S-

SMILES:

S(CCC(NC(=O)c1ccc(cc1)C(C)(C)C)C(=O)[O-])C

InChI:

InChI=1/C16H23NO3S/c1-16(2,3)12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-21-4/h5-8,13H,9-10H2,1-4H3,(H,17,18)(H,19,20)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0433 kcal/mol

Physical Properties
Molecular Weight: 308.422 g/mol	logS: -5.00053	SlogP: 1.5855	Reactive groups: 0

Topological Properties
Globularity: 0.0809172	Sterimol/B1: 3.64187	Sterimol/B2: 3.74032	Sterimol/B3: 4.11522
Sterimol/B4: 7.27438	Sterimol/L: 15.4658

Surface and Volume Properties
Accessible surface: 581.384	Positive charged surface: 331.389	Negative charged surface: 249.995	Volume: 307.875
Hydrophobic surface: 382.451	Hydrophilic surface: 198.933

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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Ions/Tautomers related molecules

MMs01352473
ENAMINE-ZINC03289530