MMsINC Database Search


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MMsINC code: MMs01283366

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

s1cc(nc1-c1ccccc1)COC(=O)CNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H18N2O4S/c1-25-17-9-7-14(8-10-17)19(24)21-11-18(23)26-12-16-13-27-20(22-16)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0885 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -5.46567	SlogP: 3.5583	Reactive groups: 1

Topological Properties
Globularity: 0.00267576	Sterimol/B1: 2.31826	Sterimol/B2: 2.37471	Sterimol/B3: 2.37708
Sterimol/B4: 6.97822	Sterimol/L: 23.2121

Surface and Volume Properties
Accessible surface: 685.818	Positive charged surface: 403.517	Negative charged surface: 282.301	Volume: 353
Hydrophobic surface: 569.379	Hydrophilic surface: 116.439

Pharmacophoric Properties
Hydrogen bond donors: 1	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.