MMsINC Database Search


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MMsINC code: MMs01975892

Type: Neutral
Formula: C₁₆H₁₄F₂N₂O₂S

SMILES:

S(CC(=O)Nc1ccccc1F)CC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C16H14F2N2O2S/c17-11-5-7-12(8-6-11)19-15(21)9-23-10-16(22)20-14-4-2-1-3-13(14)18/h1-8H,9-10H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.337 kcal/mol

Physical Properties
Molecular Weight: 336.362 g/mol	logS: -5.16524	SlogP: 3.2752	Reactive groups: 0

Topological Properties
Globularity: 0.015668	Sterimol/B1: 2.097	Sterimol/B2: 2.46499	Sterimol/B3: 3.55926
Sterimol/B4: 5.24206	Sterimol/L: 19.9246

Surface and Volume Properties
Accessible surface: 580.08	Positive charged surface: 312.742	Negative charged surface: 267.338	Volume: 292.375
Hydrophobic surface: 466.749	Hydrophilic surface: 113.331

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.