MMsINC Database Search


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MMsINC code: MMs02619886

Type: Neutral
Formula: C₁₆H₁₁FN₂OS

SMILES:

s1cccc1C(=O)CC(C(C#N)C#N)c1ccc(F)cc1

InChI:

InChI=1/C16H11FN2OS/c17-13-5-3-11(4-6-13)14(12(9-18)10-19)8-15(20)16-2-1-7-21-16/h1-7,12,14H,8H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4411 kcal/mol

Physical Properties
Molecular Weight: 298.341 g/mol	logS: -3.88851	SlogP: 3.90717	Reactive groups: 0

Topological Properties
Globularity: 0.161979	Sterimol/B1: 3.41778	Sterimol/B2: 4.23684	Sterimol/B3: 4.56165
Sterimol/B4: 7.3454	Sterimol/L: 13.5167

Surface and Volume Properties
Accessible surface: 511.005	Positive charged surface: 215.352	Negative charged surface: 295.653	Volume: 268.25
Hydrophobic surface: 361.722	Hydrophilic surface: 149.283

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.