MMsINC Database Search


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MMsINC code: MMs01887854

Type: Neutral
Formula: C₁₆H₁₄FN₃S

SMILES:

S(\C(=N/C#N)\Nc1cc(F)ccc1)C(C)c1ccccc1

InChI:

InChI=1/C16H14FN3S/c1-12(13-6-3-2-4-7-13)21-16(19-11-18)20-15-9-5-8-14(17)10-15/h2-10,12H,1H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5922 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -5.553	SlogP: 4.66458	Reactive groups: 0

Topological Properties
Globularity: 0.110612	Sterimol/B1: 2.27734	Sterimol/B2: 4.936	Sterimol/B3: 5.02009
Sterimol/B4: 6.76467	Sterimol/L: 13.8657

Surface and Volume Properties
Accessible surface: 540.53	Positive charged surface: 275.377	Negative charged surface: 265.154	Volume: 282.5
Hydrophobic surface: 406.826	Hydrophilic surface: 133.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.