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MMsINC code: MMs00753095

Type: Neutral
Formula: C₁₆H₁₅NO₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C)c1ccccc1C(O)=O

InChI:

InChI=1/C16H15NO3S/c1-11-6-8-12(9-7-11)17-15(18)10-21-14-5-3-2-4-13(14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7954 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -4.84603	SlogP: 3.42402	Reactive groups: 0

Topological Properties
Globularity: 0.012797	Sterimol/B1: 2.64244	Sterimol/B2: 2.69147	Sterimol/B3: 4.40495
Sterimol/B4: 5.31082	Sterimol/L: 17.3852

Surface and Volume Properties
Accessible surface: 548.725	Positive charged surface: 315.03	Negative charged surface: 233.695	Volume: 280.25
Hydrophobic surface: 394.743	Hydrophilic surface: 153.982

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00753096
CHEMBRIDGE-ZINC03445753