MMsINC Database Search


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MMsINC code: MMs00236752

Type: Neutral
Formula: C₂₂H₁₈FN₃OS

SMILES:

S(CC(=O)c1ccc(F)cc1)c1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C22H18FN3OS/c1-13-9-18-19(10-14(13)2)26-22(25-18)16-5-8-21(24-11-16)28-12-20(27)15-3-6-17(23)7-4-15/h3-11H,12H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7807 kcal/mol

Physical Properties
Molecular Weight: 391.47 g/mol	logS: -7.90683	SlogP: 5.35584	Reactive groups: 0

Topological Properties
Globularity: 0.00300481	Sterimol/B1: 2.37838	Sterimol/B2: 2.50173	Sterimol/B3: 2.512
Sterimol/B4: 7.94453	Sterimol/L: 21.6273

Surface and Volume Properties
Accessible surface: 670.664	Positive charged surface: 369.246	Negative charged surface: 301.418	Volume: 364
Hydrophobic surface: 560.966	Hydrophilic surface: 109.698

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.