MMsINC Database Search


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MMsINC code: MMs00371045

Type: Neutral
Formula: C₁₉H₁₄N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(=O)\C=C\c1ncccc1

InChI:

InChI=1/C19H14N2O2S/c22-17(11-10-15-4-1-2-12-20-15)14-6-8-16(9-7-14)21-19(23)18-5-3-13-24-18/h1-13H,(H,21,23)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9473 kcal/mol

Physical Properties
Molecular Weight: 334.399 g/mol	logS: -4.63495	SlogP: 4.2915	Reactive groups: 1

Topological Properties
Globularity: 0.00552098	Sterimol/B1: 2.60607	Sterimol/B2: 2.96766	Sterimol/B3: 3.94676
Sterimol/B4: 6.04923	Sterimol/L: 20.4334

Surface and Volume Properties
Accessible surface: 598.963	Positive charged surface: 294.756	Negative charged surface: 304.207	Volume: 313.5
Hydrophobic surface: 509.444	Hydrophilic surface: 89.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.