MMsINC Database Search


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MMsINC code: MMs01993692

Type: Neutral
Formula: C₂₂H₁₇FN₂O₂S₂

SMILES:

S(=O)(=O)(\C(=C(/SCc1ccc(F)cc1)\Nc1ccccc1)\C#N)c1ccccc1

InChI:

InChI=1/C22H17FN2O2S2/c23-18-13-11-17(12-14-18)16-28-22(25-19-7-3-1-4-8-19)21(15-24)29(26,27)20-9-5-2-6-10-20/h1-14,25H,16H2/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1886 kcal/mol

Physical Properties
Molecular Weight: 424.52 g/mol	logS: -7.24138	SlogP: 5.60398	Reactive groups: 0

Topological Properties
Globularity: 0.130044	Sterimol/B1: 2.532	Sterimol/B2: 3.92883	Sterimol/B3: 5.3832
Sterimol/B4: 10.591	Sterimol/L: 16.5553

Surface and Volume Properties
Accessible surface: 662.181	Positive charged surface: 307.67	Negative charged surface: 354.511	Volume: 379.5
Hydrophobic surface: 534.404	Hydrophilic surface: 127.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.