MMsINC Database Search


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MMsINC code: MMs01647441

Type: Neutral
Formula: C₁₉H₁₇F₂N₃OS

SMILES:

S(C(F)F)c1ccc(NC(=O)c2c(n(nc2C)-c2ccccc2)C)cc1

InChI:

InChI=1/C19H17F2N3OS/c1-12-17(13(2)24(23-12)15-6-4-3-5-7-15)18(25)22-14-8-10-16(11-9-14)26-19(20)21/h3-11,19H,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.416 kcal/mol

Physical Properties
Molecular Weight: 373.427 g/mol	logS: -5.24083	SlogP: 5.47604	Reactive groups: 0

Topological Properties
Globularity: 0.0468299	Sterimol/B1: 2.16142	Sterimol/B2: 2.55477	Sterimol/B3: 4.61674
Sterimol/B4: 7.32073	Sterimol/L: 19.7371

Surface and Volume Properties
Accessible surface: 609.975	Positive charged surface: 299.935	Negative charged surface: 310.04	Volume: 337
Hydrophobic surface: 448.493	Hydrophilic surface: 161.482

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.