MMsINC Database Search


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MMsINC code: MMs02258590

Type: Neutral
Formula: C₁₁H₁₁FN₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(OC)ncc1F)c1ccc(N)cc1

InChI:

InChI=1/C11H11FN4O3S/c1-19-11-14-6-9(12)10(15-11)16-20(17,18)8-4-2-7(13)3-5-8/h2-6H,13H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2585 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -2.92882	SlogP: 1.0073	Reactive groups: 0

Topological Properties
Globularity: 0.133519	Sterimol/B1: 2.41157	Sterimol/B2: 3.91933	Sterimol/B3: 3.92913
Sterimol/B4: 7.84965	Sterimol/L: 11.8976

Surface and Volume Properties
Accessible surface: 476.459	Positive charged surface: 307.306	Negative charged surface: 169.153	Volume: 239
Hydrophobic surface: 303.151	Hydrophilic surface: 173.308

Pharmacophoric Properties
Hydrogen bond donors: 2	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.