MMsINC Database Search


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MMsINC code: MMs01319231

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂S

SMILES:

S(=O)(=O)(Nc1n(nc(c1)C)-c1ccccc1)c1cc(F)ccc1

InChI:

InChI=1/C16H14FN3O2S/c1-12-10-16(20(18-12)14-7-3-2-4-8-14)19-23(21,22)15-9-5-6-13(17)11-15/h2-11,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1261 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -4.12026	SlogP: 3.12062	Reactive groups: 0

Topological Properties
Globularity: 0.166267	Sterimol/B1: 2.09479	Sterimol/B2: 3.92232	Sterimol/B3: 4.5272
Sterimol/B4: 8.57981	Sterimol/L: 13.9192

Surface and Volume Properties
Accessible surface: 536.626	Positive charged surface: 247.646	Negative charged surface: 288.98	Volume: 286.625
Hydrophobic surface: 455.031	Hydrophilic surface: 81.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.