MMsINC Database Search


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MMsINC code: MMs00886102

Type: Neutral
Formula: C₁₈H₁₆F₂N₂OS

SMILES:

S(CCNC(=O)c1c(F)cccc1F)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H16F2N2OS/c1-11-17(12-5-2-3-8-15(12)22-11)24-10-9-21-18(23)16-13(19)6-4-7-14(16)20/h2-8,22H,9-10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9429 kcal/mol

Physical Properties
Molecular Weight: 346.401 g/mol	logS: -5.54	SlogP: 4.27662	Reactive groups: 0

Topological Properties
Globularity: 0.0619665	Sterimol/B1: 2.05854	Sterimol/B2: 3.26432	Sterimol/B3: 4.24323
Sterimol/B4: 8.36514	Sterimol/L: 17.0364

Surface and Volume Properties
Accessible surface: 599.947	Positive charged surface: 314.522	Negative charged surface: 280.993	Volume: 312.25
Hydrophobic surface: 503.332	Hydrophilic surface: 96.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.