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MMsINC code: MMs01886186

Type: Neutral
Formula: C₁₆H₁₄N₂O₄S

SMILES:

S1\C(=C/c2c3c(n(c2)CC(O)=O)cccc3)\C(=O)N(CC)C1=O

InChI:

InChI=1/C16H14N2O4S/c1-2-18-15(21)13(23-16(18)22)7-10-8-17(9-14(19)20)12-6-4-3-5-11(10)12/h3-8H,2,9H2,1H3,(H,19,20)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9372 kcal/mol

Physical Properties
Molecular Weight: 330.364 g/mol	logS: -3.49163	SlogP: 3.0485	Reactive groups: 0

Topological Properties
Globularity: 0.0807852	Sterimol/B1: 3.03449	Sterimol/B2: 4.16384	Sterimol/B3: 4.4129
Sterimol/B4: 6.5959	Sterimol/L: 14.2244

Surface and Volume Properties
Accessible surface: 545.446	Positive charged surface: 291.089	Negative charged surface: 248.374	Volume: 291.375
Hydrophobic surface: 318.593	Hydrophilic surface: 226.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01886187
IBS-ZINC04457211