MMsINC Database Search


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MMsINC code: MMs01314867

Type: Neutral
Formula: C₁₁H₉F₃N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C(F)(F)F)c1ccc(N)cc1

InChI:

InChI=1/C11H9F3N4O2S/c12-11(13,14)9-5-6-16-10(17-9)18-21(19,20)8-3-1-7(15)2-4-8/h1-6H,15H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.197 kcal/mol

Physical Properties
Molecular Weight: 318.279 g/mol	logS: -3.48167	SlogP: 2.1899	Reactive groups: 0

Topological Properties
Globularity: 0.172381	Sterimol/B1: 3.11192	Sterimol/B2: 4.32084	Sterimol/B3: 5.08316
Sterimol/B4: 5.2094	Sterimol/L: 13.302

Surface and Volume Properties
Accessible surface: 480.173	Positive charged surface: 221.366	Negative charged surface: 258.806	Volume: 237.375
Hydrophobic surface: 203.3	Hydrophilic surface: 276.873

Pharmacophoric Properties
Hydrogen bond donors: 2	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.