MMsINC Database Search


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MMsINC code: MMs02602575

Type: Neutral
Formula: C₁₆H₁₃FN₂OS

SMILES:

S(Cc1ccccc1C#N)CC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C16H13FN2OS/c17-14-5-7-15(8-6-14)19-16(20)11-21-10-13-4-2-1-3-12(13)9-18/h1-8H,10-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.928 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -4.99266	SlogP: 3.83568	Reactive groups: 0

Topological Properties
Globularity: 0.0566001	Sterimol/B1: 2.79843	Sterimol/B2: 2.89449	Sterimol/B3: 4.67171
Sterimol/B4: 5.92722	Sterimol/L: 17.5107

Surface and Volume Properties
Accessible surface: 549.252	Positive charged surface: 284.614	Negative charged surface: 264.638	Volume: 277.625
Hydrophobic surface: 411.701	Hydrophilic surface: 137.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.