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MMsINC code: MMs02652370

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

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)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.078 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -5.45405	SlogP: 3.21962	Reactive groups: 0

Topological Properties
Globularity: 0.0181498	Sterimol/B1: 2.07804	Sterimol/B2: 2.82905	Sterimol/B3: 3.39547
Sterimol/B4: 8.01107	Sterimol/L: 18.7522

Surface and Volume Properties
Accessible surface: 596.403	Positive charged surface: 313.7	Negative charged surface: 282.704	Volume: 314.125
Hydrophobic surface: 395.714	Hydrophilic surface: 200.689

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02652371
PUBCHEM-ZINC00308588