MMsINC Database Search


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MMsINC code: MMs02804715

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(-n2nc(cc2C(F)(F)F)C)cc1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H18F3N3O4S/c1-3-30-19(27)14-4-10-17(11-5-14)31(28,29)25-15-6-8-16(9-7-15)26-18(20(21,22)23)12-13(2)24-26/h4-12,25H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2003 kcal/mol

Physical Properties
Molecular Weight: 453.441 g/mol	logS: -5.43243	SlogP: 4.48852	Reactive groups: 0

Topological Properties
Globularity: 0.0521659	Sterimol/B1: 2.73675	Sterimol/B2: 4.08694	Sterimol/B3: 4.59002
Sterimol/B4: 8.89481	Sterimol/L: 18.3741

Surface and Volume Properties
Accessible surface: 688.499	Positive charged surface: 353.011	Negative charged surface: 335.489	Volume: 374.125
Hydrophobic surface: 439.247	Hydrophilic surface: 249.252

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.