MMsINC Database Search


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MMsINC code: MMs01235221

Type: Neutral
Formula: C₁₉H₁₉F₃N₄S

SMILES:

s1c2ncnc(N3CCN(CC3)c3cc(ccc3)C(F)(F)F)c2c(C)c1C

InChI:

InChI=1/C19H19F3N4S/c1-12-13(2)27-18-16(12)17(23-11-24-18)26-8-6-25(7-9-26)15-5-3-4-14(10-15)19(20,21)22/h3-5,10-11H,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.686 kcal/mol

Physical Properties
Molecular Weight: 392.449 g/mol	logS: -6.19234	SlogP: 4.96504	Reactive groups: 0

Topological Properties
Globularity: 0.0916095	Sterimol/B1: 3.00166	Sterimol/B2: 3.8939	Sterimol/B3: 4.27819
Sterimol/B4: 7.60227	Sterimol/L: 17.1402

Surface and Volume Properties
Accessible surface: 596.987	Positive charged surface: 322.623	Negative charged surface: 270.411	Volume: 342.125
Hydrophobic surface: 409.371	Hydrophilic surface: 187.616

Pharmacophoric Properties
Hydrogen bond donors: 0	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.