MMsINC Database Search


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MMsINC code: MMs01357060

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

s1cc(nc1-c1ccccc1)COC(=O)CNC(=O)c1ccccc1OC

InChI:

InChI=1/C20H18N2O4S/c1-25-17-10-6-5-9-16(17)19(24)21-11-18(23)26-12-15-13-27-20(22-15)14-7-3-2-4-8-14/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)=101.319 kcal/mol

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

Topological Properties
Globularity: 0.00274257	Sterimol/B1: 2.37783	Sterimol/B2: 2.37848	Sterimol/B3: 2.57425
Sterimol/B4: 7.19395	Sterimol/L: 22.1524

Surface and Volume Properties
Accessible surface: 676.906	Positive charged surface: 408.012	Negative charged surface: 268.893	Volume: 353.25
Hydrophobic surface: 571.645	Hydrophilic surface: 105.261

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.