MMsINC Database Search


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MMsINC code: MMs01606330

Type: Neutral
Formula: C₂₀H₁₃FN₂OS

SMILES:

s1cccc1C(=O)\C(=C\c1ccccc1F)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H13FN2OS/c21-15-7-2-1-6-13(15)12-14(19(24)18-10-5-11-25-18)20-22-16-8-3-4-9-17(16)23-20/h1-12H,(H,22,23)/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.963 kcal/mol

Physical Properties
Molecular Weight: 348.401 g/mol	logS: -6.09417	SlogP: 5.187	Reactive groups: 1

Topological Properties
Globularity: 0.108734	Sterimol/B1: 2.63467	Sterimol/B2: 5.05036	Sterimol/B3: 5.51082
Sterimol/B4: 6.55595	Sterimol/L: 14.6154

Surface and Volume Properties
Accessible surface: 555.155	Positive charged surface: 273.101	Negative charged surface: 282.053	Volume: 310.75
Hydrophobic surface: 492.317	Hydrophilic surface: 62.838

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.