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MMsINC code: MMs01886187

Type: Ionized
Formula: C₁₆H₁₃N₂O₄S-

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)/p-1/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2447 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -3.75208	SlogP: 1.7138	Reactive groups: 0

Topological Properties
Globularity: 0.0605177	Sterimol/B1: 3.20762	Sterimol/B2: 4.10403	Sterimol/B3: 4.93018
Sterimol/B4: 6.05294	Sterimol/L: 14.4882

Surface and Volume Properties
Accessible surface: 542.043	Positive charged surface: 254.786	Negative charged surface: 282.129	Volume: 288
Hydrophobic surface: 317.005	Hydrophilic surface: 225.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01886186
IBS-ZINC04457211