MMsINC Database Search


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MMsINC code: MMs00236791

Type: Neutral
Formula: C₂₂H₁₉FN₄OS

SMILES:

S(CC(=O)Nc1cc(F)ccc1)c1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C22H19FN4OS/c1-13-8-18-19(9-14(13)2)27-22(26-18)15-6-7-21(24-11-15)29-12-20(28)25-17-5-3-4-16(23)10-17/h3-11H,12H2,1-2H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3438 kcal/mol

Physical Properties
Molecular Weight: 406.485 g/mol	logS: -7.80401	SlogP: 5.11164	Reactive groups: 0

Topological Properties
Globularity: 0.00540794	Sterimol/B1: 2.43554	Sterimol/B2: 2.53077	Sterimol/B3: 2.85555
Sterimol/B4: 7.29093	Sterimol/L: 23.4832

Surface and Volume Properties
Accessible surface: 696.547	Positive charged surface: 399.117	Negative charged surface: 297.43	Volume: 370.75
Hydrophobic surface: 575.686	Hydrophilic surface: 120.861

Pharmacophoric Properties
Hydrogen bond donors: 3	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.