MMsINC Database Search


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MMsINC code: MMs00215985

Type: Neutral
Formula: C₂₀H₁₆N₂O₄S

SMILES:

s1cccc1C(=O)Nc1ccc(NC(=O)c2cc3OCCOc3cc2)cc1

InChI:

InChI=1/C20H16N2O4S/c23-19(13-3-8-16-17(12-13)26-10-9-25-16)21-14-4-6-15(7-5-14)22-20(24)18-2-1-11-27-18/h1-8,11-12H,9-10H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.485 kcal/mol

Physical Properties
Molecular Weight: 380.424 g/mol	logS: -5.38113	SlogP: 4.0239	Reactive groups: 0

Topological Properties
Globularity: 0.0147737	Sterimol/B1: 2.54678	Sterimol/B2: 2.70715	Sterimol/B3: 3.62054
Sterimol/B4: 5.52775	Sterimol/L: 22.2486

Surface and Volume Properties
Accessible surface: 630.628	Positive charged surface: 356.851	Negative charged surface: 273.777	Volume: 337.625
Hydrophobic surface: 529.963	Hydrophilic surface: 100.665

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.