MMsINC Database Search


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MMsINC code: MMs00606299

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S

SMILES:

S=C(Nc1cc(ccc1)C(O)=O)NC(=O)c1ccccc1C

InChI:

InChI=1/C16H14N2O3S/c1-10-5-2-3-8-13(10)14(19)18-16(22)17-12-7-4-6-11(9-12)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.881 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -5.26168	SlogP: 2.82002	Reactive groups: 0

Topological Properties
Globularity: 0.0197971	Sterimol/B1: 2.18548	Sterimol/B2: 2.56089	Sterimol/B3: 3.46655
Sterimol/B4: 6.73187	Sterimol/L: 16.7226

Surface and Volume Properties
Accessible surface: 535.432	Positive charged surface: 293.132	Negative charged surface: 242.3	Volume: 282.75
Hydrophobic surface: 347.559	Hydrophilic surface: 187.873

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

MMs00606300
CHEMBRIDGE-ZINC00310801