MMsINC Database Search


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MMsINC code: MMs01530661

Type: Neutral
Formula: C₁₀H₈FNOS

SMILES:

S1CC(=O)C(c2ccc(F)cc2)=C1N

InChI:

InChI=1/C10H8FNOS/c11-7-3-1-6(2-4-7)9-8(13)5-14-10(9)12/h1-4H,5,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4675 kcal/mol

Physical Properties
Molecular Weight: 209.244 g/mol	logS: -3.45377	SlogP: 1.7689	Reactive groups: 1

Topological Properties
Globularity: 0.135964	Sterimol/B1: 2.12623	Sterimol/B2: 2.84858	Sterimol/B3: 3.78483
Sterimol/B4: 5.3213	Sterimol/L: 11.6637

Surface and Volume Properties
Accessible surface: 378.79	Positive charged surface: 200.331	Negative charged surface: 178.458	Volume: 180.375
Hydrophobic surface: 232.88	Hydrophilic surface: 145.91

Pharmacophoric Properties
Hydrogen bond donors: 1	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.