MMsINC Database Search


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MMsINC code: MMs01516700

Type: Neutral
Formula: C₁₇H₁₆F₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCC(F)(F)F)c1ccccc1F

InChI:

InChI=1/C17H16F4N2O3S/c18-14-8-4-5-9-15(14)27(25,26)23(10-13-6-2-1-3-7-13)11-16(24)22-12-17(19,20)21/h1-9H,10-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2925 kcal/mol

Physical Properties
Molecular Weight: 404.384 g/mol	logS: -4.61688	SlogP: 3.3814	Reactive groups: 0

Topological Properties
Globularity: 0.0791337	Sterimol/B1: 3.14443	Sterimol/B2: 4.32703	Sterimol/B3: 5.36684
Sterimol/B4: 7.76258	Sterimol/L: 14.5207

Surface and Volume Properties
Accessible surface: 580.238	Positive charged surface: 268.734	Negative charged surface: 311.504	Volume: 327.25
Hydrophobic surface: 392.286	Hydrophilic surface: 187.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.