MMsINC Database Search


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MMsINC code: MMs01698311

Type: Neutral
Formula: C₁₇H₁₆FN₃OS₂

SMILES:

s1c(nnc1SCCOc1ccccc1F)NCc1ccccc1

InChI:

InChI=1/C17H16FN3OS2/c18-14-8-4-5-9-15(14)22-10-11-23-17-21-20-16(24-17)19-12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4133 kcal/mol

Physical Properties
Molecular Weight: 361.465 g/mol	logS: -6.65029	SlogP: 4.7268	Reactive groups: 0

Topological Properties
Globularity: 0.0184068	Sterimol/B1: 3.61719	Sterimol/B2: 3.61794	Sterimol/B3: 4.25109
Sterimol/B4: 4.31008	Sterimol/L: 22.902

Surface and Volume Properties
Accessible surface: 642.277	Positive charged surface: 330.656	Negative charged surface: 311.621	Volume: 327.875
Hydrophobic surface: 528.493	Hydrophilic surface: 113.784

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.