MMsINC Database Search


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MMsINC code: MMs01347602

Type: Neutral
Formula: C₁₉H₁₃F₃N₄S

SMILES:

S(Cc1cc(ccc1)C(F)(F)F)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C19H13F3N4S/c20-19(21,22)14-6-4-5-13(9-14)11-27-18-16-10-25-26(17(16)23-12-24-18)15-7-2-1-3-8-15/h1-10,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.003 kcal/mol

Physical Properties
Molecular Weight: 386.401 g/mol	logS: -7.20994	SlogP: 5.7045	Reactive groups: 0

Topological Properties
Globularity: 0.0492384	Sterimol/B1: 4.08614	Sterimol/B2: 4.10905	Sterimol/B3: 4.16145
Sterimol/B4: 4.27796	Sterimol/L: 19.7518

Surface and Volume Properties
Accessible surface: 617.866	Positive charged surface: 307.026	Negative charged surface: 304.817	Volume: 329.375
Hydrophobic surface: 420.043	Hydrophilic surface: 197.823

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.