MMsINC Database Search


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MMsINC code: MMs00059893

Type: Neutral
Formula: C₁₀H₈FN₃O₂S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(F)cc1

InChI:

InChI=1/C10H8FN3O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.3155 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -2.8463	SlogP: 1.4165	Reactive groups: 0

Topological Properties
Globularity: 0.122312	Sterimol/B1: 2.82263	Sterimol/B2: 2.89439	Sterimol/B3: 4.36386
Sterimol/B4: 6.1921	Sterimol/L: 11.8091

Surface and Volume Properties
Accessible surface: 410.952	Positive charged surface: 223.593	Negative charged surface: 187.359	Volume: 201.625
Hydrophobic surface: 296.663	Hydrophilic surface: 114.289

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.