MMsINC Database Search


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MMsINC code: MMs03210283

Type: Neutral
Formula: C₁₆H₂₃NO₃S

SMILES:

SCC(Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C16H23NO3S/c1-11(2)8-14(16(19)20)17-15(18)13(10-21)9-12-6-4-3-5-7-12/h3-7,11,13-14,21H,8-10H2,1-2H3,(H,17,18)(H,19,20)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2344 kcal/mol

Physical Properties
Molecular Weight: 309.43 g/mol	logS: -3.89268	SlogP: 2.39057	Reactive groups: 1

Topological Properties
Globularity: 0.101766	Sterimol/B1: 2.64223	Sterimol/B2: 3.1434	Sterimol/B3: 5.0057
Sterimol/B4: 6.98717	Sterimol/L: 15.5025

Surface and Volume Properties
Accessible surface: 562.403	Positive charged surface: 344.986	Negative charged surface: 217.417	Volume: 302.375
Hydrophobic surface: 386.954	Hydrophilic surface: 175.449

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03210284
PUBCHEM-ZINC05138295