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MMsINC code: MMs00318033

Type: Ionized
Formula: C₁₆H₁₅N₂O₄S-

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C16H16N2O4S/c1-10-5-6-13(22-2)12(8-10)18-14(19)9-23-15-11(16(20)21)4-3-7-17-15/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2298 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -4.20998	SlogP: 1.49292	Reactive groups: 0

Topological Properties
Globularity: 0.0161302	Sterimol/B1: 2.64061	Sterimol/B2: 2.8131	Sterimol/B3: 3.12011
Sterimol/B4: 7.7762	Sterimol/L: 16.2433

Surface and Volume Properties
Accessible surface: 576.917	Positive charged surface: 341.887	Negative charged surface: 235.03	Volume: 300.25
Hydrophobic surface: 414.822	Hydrophilic surface: 162.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00318032
ASINEX-ZINC04213099