MMsINC Database Search


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MMsINC code: MMs01547842

Type: Neutral
Formula: C₁₆H₁₃FN₂OS

SMILES:

S(C(C(=O)Nc1ccc(cc1)C#N)C)c1ccc(F)cc1

InChI:

InChI=1/C16H13FN2OS/c1-11(21-15-8-4-13(17)5-9-15)16(20)19-14-6-2-12(10-18)3-7-14/h2-9,11H,1H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8426 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -5.37583	SlogP: 3.81668	Reactive groups: 0

Topological Properties
Globularity: 0.133878	Sterimol/B1: 1.99971	Sterimol/B2: 3.61988	Sterimol/B3: 4.02171
Sterimol/B4: 9.06785	Sterimol/L: 14.8688

Surface and Volume Properties
Accessible surface: 528.74	Positive charged surface: 263.586	Negative charged surface: 265.154	Volume: 276
Hydrophobic surface: 374.567	Hydrophilic surface: 154.173

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.