MMsINC Database Search


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MMsINC code: MMs03736442

Type: Neutral
Formula: C₁₉H₁₇F₃N₄O₂S

SMILES:

S(CCCC(=O)NCc1ccncc1)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C19H17F3N4O2S/c20-19(21,22)16-11-14(15-3-1-9-28-15)25-18(26-16)29-10-2-4-17(27)24-12-13-5-7-23-8-6-13/h1,3,5-9,11H,2,4,10,12H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5448 kcal/mol

Physical Properties
Molecular Weight: 422.431 g/mol	logS: -5.849	SlogP: 4.917	Reactive groups: 0

Topological Properties
Globularity: 0.0203963	Sterimol/B1: 2.37993	Sterimol/B2: 3.62141	Sterimol/B3: 3.62389
Sterimol/B4: 7.22378	Sterimol/L: 22.5054

Surface and Volume Properties
Accessible surface: 699.358	Positive charged surface: 383.858	Negative charged surface: 315.5	Volume: 360
Hydrophobic surface: 458.137	Hydrophilic surface: 241.221

Pharmacophoric Properties
Hydrogen bond donors: 1	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.