MMsINC Database Search


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MMsINC code: MMs01478370

Type: Neutral
Formula: C₁₆H₁₃FN₂OS

SMILES:

S(CCC(=O)Nc1cc(ccc1)C#N)c1ccc(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7562 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -4.93054	SlogP: 3.81828	Reactive groups: 0

Topological Properties
Globularity: 0.0171911	Sterimol/B1: 2.097	Sterimol/B2: 3.5156	Sterimol/B3: 3.63543
Sterimol/B4: 6.30301	Sterimol/L: 17.192

Surface and Volume Properties
Accessible surface: 546.069	Positive charged surface: 280.81	Negative charged surface: 265.26	Volume: 277.625
Hydrophobic surface: 393.744	Hydrophilic surface: 152.325

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.