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MMsINC code: MMs02652371

Type: Ionized
Formula: C₁₈H₁₅N₂O₃S-

SMILES:

S=C(Nc1cc(ccc1C)C(=O)[O-])NC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C18H16N2O3S/c1-12-7-9-14(17(22)23)11-15(12)19-18(24)20-16(21)10-8-13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23)(H2,19,20,21,24)/p-1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4763 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -5.7145	SlogP: 1.88492	Reactive groups: 0

Topological Properties
Globularity: 0.0690122	Sterimol/B1: 2.05104	Sterimol/B2: 3.45321	Sterimol/B3: 5.96712
Sterimol/B4: 8.22367	Sterimol/L: 17.8505

Surface and Volume Properties
Accessible surface: 613.357	Positive charged surface: 283.361	Negative charged surface: 329.996	Volume: 317.125
Hydrophobic surface: 408.046	Hydrophilic surface: 205.311

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02652370
PUBCHEM-ZINC00308588