MMsINC Database Search


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MMsINC code: MMs01337998

Type: Neutral
Formula: C₁₈H₁₄F₂N₂O₄S

SMILES:

s1c2c(nc1COC(=O)CNC(=O)c1cc(OC(F)F)ccc1)cccc2

InChI:

InChI=1/C18H14F2N2O4S/c19-18(20)26-12-5-3-4-11(8-12)17(24)21-9-16(23)25-10-15-22-13-6-1-2-7-14(13)27-15/h1-8,18H,9-10H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1702 kcal/mol

Physical Properties
Molecular Weight: 392.382 g/mol	logS: -4.35826	SlogP: 4.0572	Reactive groups: 1

Topological Properties
Globularity: 0.0210382	Sterimol/B1: 2.99583	Sterimol/B2: 3.07106	Sterimol/B3: 4.86909
Sterimol/B4: 4.87764	Sterimol/L: 22.3885

Surface and Volume Properties
Accessible surface: 646.364	Positive charged surface: 329.225	Negative charged surface: 317.139	Volume: 326.875
Hydrophobic surface: 441.471	Hydrophilic surface: 204.893

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.