MMsINC Database Search


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MMsINC code: MMs01298786

Type: Neutral
Formula: C₁₆H₁₄FN₃S

SMILES:

S(c1c(nn(c1N)-c1ccccc1)C)c1ccc(F)cc1

InChI:

InChI=1/C16H14FN3S/c1-11-15(21-14-9-7-12(17)8-10-14)16(18)20(19-11)13-5-3-2-4-6-13/h2-10H,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5375 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -5.02456	SlogP: 4.05322	Reactive groups: 0

Topological Properties
Globularity: 0.144146	Sterimol/B1: 2.1968	Sterimol/B2: 3.9172	Sterimol/B3: 4.23104
Sterimol/B4: 6.76569	Sterimol/L: 15.332

Surface and Volume Properties
Accessible surface: 518.404	Positive charged surface: 261.023	Negative charged surface: 257.381	Volume: 276.75
Hydrophobic surface: 468.38	Hydrophilic surface: 50.024

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