MMsINC Database Search


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MMsINC code: MMs02094868

Type: Neutral
Formula: C₉H₈FNOS₂

SMILES:

s1c2c(nc1SC(F)CO)cccc2

InChI:

InChI=1/C9H8FNOS2/c10-8(5-12)14-9-11-6-3-1-2-4-7(6)13-9/h1-4,8,12H,5H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1651 kcal/mol

Physical Properties
Molecular Weight: 229.299 g/mol	logS: -3.69501	SlogP: 3.0962	Reactive groups: 0

Topological Properties
Globularity: 0.0316778	Sterimol/B1: 2.53367	Sterimol/B2: 2.98295	Sterimol/B3: 3.20054
Sterimol/B4: 5.78577	Sterimol/L: 13.3308

Surface and Volume Properties
Accessible surface: 406.529	Positive charged surface: 212.598	Negative charged surface: 193.931	Volume: 188.875
Hydrophobic surface: 281.953	Hydrophilic surface: 124.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.