MMsINC Database Search


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MMsINC code: MMs02935879

Type: Neutral
Formula: C₂₀H₁₉F₃N₄S

SMILES:

s1c(-c2ncccc2)c(nc1\N=C\c1ccc(N(CC)CC)cc1)C(F)(F)F

InChI:

InChI=1/C20H19F3N4S/c1-3-27(4-2)15-10-8-14(9-11-15)13-25-19-26-18(20(21,22)23)17(28-19)16-7-5-6-12-24-16/h5-13H,3-4H2,1-2H3/b25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.822 kcal/mol

Physical Properties
Molecular Weight: 404.46 g/mol	logS: -5.67813	SlogP: 6.1322	Reactive groups: 0

Topological Properties
Globularity: 0.0156547	Sterimol/B1: 2.11318	Sterimol/B2: 2.48276	Sterimol/B3: 4.35542
Sterimol/B4: 7.11121	Sterimol/L: 20.3123

Surface and Volume Properties
Accessible surface: 654.155	Positive charged surface: 365.71	Negative charged surface: 288.445	Volume: 362.5
Hydrophobic surface: 461.219	Hydrophilic surface: 192.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.