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MMsINC code: MMs02652594

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S=C(Nc1cccc(C(O)=O)c1C)NC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C18H16N2O3S/c1-12-14(17(22)23)8-5-9-15(12)19-18(24)20-16(21)11-10-13-6-3-2-4-7-13/h2-11H,1H3,(H,22,23)(H2,19,20,21,24)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.685 kcal/mol

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

Topological Properties
Globularity: 0.0169569	Sterimol/B1: 2.10255	Sterimol/B2: 2.55975	Sterimol/B3: 3.14622
Sterimol/B4: 6.62512	Sterimol/L: 20.0222

Surface and Volume Properties
Accessible surface: 589.327	Positive charged surface: 314.141	Negative charged surface: 275.187	Volume: 314.75
Hydrophobic surface: 397.354	Hydrophilic surface: 191.973

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

MMs02652595
PUBCHEM-ZINC00312277