MMsINC Database Search


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MMsINC code: MMs02663506

Type: Neutral
Formula: C₉H₈FN₃O₂S₃

SMILES:

s1c(nnc1SC)NS(=O)(=O)c1ccc(F)cc1

InChI:

InChI=1/C9H8FN3O2S3/c1-16-9-12-11-8(17-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.502679 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -4.90305	SlogP: 2.1999	Reactive groups: 0

Topological Properties
Globularity: 0.0848657	Sterimol/B1: 3.46321	Sterimol/B2: 3.80049	Sterimol/B3: 4.00597
Sterimol/B4: 5.75401	Sterimol/L: 13.4246

Surface and Volume Properties
Accessible surface: 472.465	Positive charged surface: 183.623	Negative charged surface: 288.841	Volume: 231
Hydrophobic surface: 306.504	Hydrophilic surface: 165.961

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.