MMsINC Database Search


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MMsINC code: MMs00108685

Type: Neutral
Formula: C₉H₈FN₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc(F)cc1)C

InChI:

InChI=1/C9H8FN3O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.45868 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -3.2722	SlogP: 1.78642	Reactive groups: 0

Topological Properties
Globularity: 0.104987	Sterimol/B1: 2.88112	Sterimol/B2: 3.45456	Sterimol/B3: 4.27389
Sterimol/B4: 5.90856	Sterimol/L: 12.5889

Surface and Volume Properties
Accessible surface: 435.449	Positive charged surface: 184.461	Negative charged surface: 250.988	Volume: 212.375
Hydrophobic surface: 316.978	Hydrophilic surface: 118.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.