MMsINC Database Search


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MMsINC code: MMs01303685

Type: Neutral
Formula: C₁₈H₁₄F₃N₃OS

SMILES:

s1c2CCCc2cc1C(=O)N\C=C\n1c2c(nc1)cc(cc2)C(F)(F)F

InChI:

InChI=1/C18H14F3N3OS/c19-18(20,21)12-4-5-14-13(9-12)23-10-24(14)7-6-22-17(25)16-8-11-2-1-3-15(11)26-16/h4-10H,1-3H2,(H,22,25)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.918 kcal/mol

Physical Properties
Molecular Weight: 377.39 g/mol	logS: -5.11519	SlogP: 4.77494	Reactive groups: 0

Topological Properties
Globularity: 0.00654151	Sterimol/B1: 2.53977	Sterimol/B2: 2.60314	Sterimol/B3: 2.91044
Sterimol/B4: 5.9437	Sterimol/L: 20.3502

Surface and Volume Properties
Accessible surface: 605.269	Positive charged surface: 289.524	Negative charged surface: 315.745	Volume: 315.625
Hydrophobic surface: 426.137	Hydrophilic surface: 179.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.