MMsINC Database Search


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MMsINC code: MMs00145578

Type: Neutral
Formula: C₂₀H₁₆N₂O₃S

SMILES:

s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C20H16N2O3S/c23-16-9-4-8-15(12-16)21-20(25)18(13-17-10-5-11-26-17)22-19(24)14-6-2-1-3-7-14/h1-13,23H,(H,21,25)(H,22,24)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.659 kcal/mol

Physical Properties
Molecular Weight: 364.425 g/mol	logS: -5.31143	SlogP: 3.8633	Reactive groups: 0

Topological Properties
Globularity: 0.0559807	Sterimol/B1: 3.50411	Sterimol/B2: 3.61107	Sterimol/B3: 5.51586
Sterimol/B4: 7.13553	Sterimol/L: 15.4707

Surface and Volume Properties
Accessible surface: 616.65	Positive charged surface: 322.948	Negative charged surface: 293.702	Volume: 331.875
Hydrophobic surface: 504.581	Hydrophilic surface: 112.069

Pharmacophoric Properties
Hydrogen bond donors: 3	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.