MMsINC Database Search


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MMsINC code: MMs00063162

Type: Neutral
Formula: C₁₇H₁₃FN₂OS

SMILES:

S(CC(=O)Nc1ccccc1F)c1c2ncccc2ccc1

InChI:

InChI=1/C17H13FN2OS/c18-13-7-1-2-8-14(13)20-16(21)11-22-15-9-3-5-12-6-4-10-19-17(12)15/h1-10H,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.54 kcal/mol

Physical Properties
Molecular Weight: 312.368 g/mol	logS: -5.28623	SlogP: 4.1047	Reactive groups: 0

Topological Properties
Globularity: 0.00789174	Sterimol/B1: 2.097	Sterimol/B2: 2.98381	Sterimol/B3: 3.37319
Sterimol/B4: 6.47008	Sterimol/L: 17.5924

Surface and Volume Properties
Accessible surface: 539.366	Positive charged surface: 298.615	Negative charged surface: 235.171	Volume: 281.375
Hydrophobic surface: 454.706	Hydrophilic surface: 84.66

Pharmacophoric Properties
Hydrogen bond donors: 1	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.