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MMsINC code: MMs00766864

Type: Neutral
Formula: C₁₆H₁₅NO₃S

SMILES:

s1cc(c2CCCCc12)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H15NO3S/c18-15(12-9-21-14-8-4-2-5-10(12)14)17-13-7-3-1-6-11(13)16(19)20/h1,3,6-7,9H,2,4-5,8H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3278 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -4.06683	SlogP: 3.57734	Reactive groups: 0

Topological Properties
Globularity: 0.0286712	Sterimol/B1: 2.78764	Sterimol/B2: 3.10403	Sterimol/B3: 3.39361
Sterimol/B4: 6.74006	Sterimol/L: 14.9308

Surface and Volume Properties
Accessible surface: 511.189	Positive charged surface: 304.859	Negative charged surface: 206.33	Volume: 272.125
Hydrophobic surface: 406.606	Hydrophilic surface: 104.583

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

MMs00766865
CHEMBRIDGE-ZINC04263973