MMsINC Database Search


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MMsINC code: MMs01524581

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1ccc(F)cc1F

InChI:

InChI=1/C17H15F3N2O4S/c18-12-2-4-15(14(20)10-12)21-17(23)11-1-3-13(19)16(9-11)27(24,25)22-5-7-26-8-6-22/h1-4,9-10H,5-8H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0845 kcal/mol

Physical Properties
Molecular Weight: 400.377 g/mol	logS: -4.44485	SlogP: 2.3771	Reactive groups: 0

Topological Properties
Globularity: 0.0509651	Sterimol/B1: 3.12742	Sterimol/B2: 3.4964	Sterimol/B3: 4.12766
Sterimol/B4: 6.42589	Sterimol/L: 18.1521

Surface and Volume Properties
Accessible surface: 584.221	Positive charged surface: 322.804	Negative charged surface: 261.418	Volume: 316.5
Hydrophobic surface: 483.261	Hydrophilic surface: 100.96

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.