MMsINC Database Search


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MMsINC code: MMs00236805

Type: Neutral
Formula: C₂₁H₁₇FN₄OS

SMILES:

S(CC(=O)NCc1ccc(F)cc1)c1ncc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H17FN4OS/c22-16-8-5-14(6-9-16)11-23-19(27)13-28-20-10-7-15(12-24-20)21-25-17-3-1-2-4-18(17)26-21/h1-10,12H,11,13H2,(H,23,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7611 kcal/mol

Physical Properties
Molecular Weight: 392.458 g/mol	logS: -6.80021	SlogP: 4.4389	Reactive groups: 0

Topological Properties
Globularity: 0.0172457	Sterimol/B1: 2.68594	Sterimol/B2: 3.61808	Sterimol/B3: 3.62113
Sterimol/B4: 7.76012	Sterimol/L: 21.8091

Surface and Volume Properties
Accessible surface: 684.13	Positive charged surface: 388.508	Negative charged surface: 295.622	Volume: 361.25
Hydrophobic surface: 550.813	Hydrophilic surface: 133.317

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.