MMsINC Database Search


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MMsINC code: MMs03156798

Type: Neutral
Formula: C₁₅H₁₀F₃N₃S

SMILES:

s1cc(nc1Nc1ccccc1C(F)(F)F)-c1cccnc1

InChI:

InChI=1/C15H10F3N3S/c16-15(17,18)11-5-1-2-6-12(11)20-14-21-13(9-22-14)10-4-3-7-19-8-10/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.889 kcal/mol

Physical Properties
Molecular Weight: 321.326 g/mol	logS: -4.67016	SlogP: 5.279	Reactive groups: 0

Topological Properties
Globularity: 0.0204483	Sterimol/B1: 2.50389	Sterimol/B2: 3.24634	Sterimol/B3: 3.27556
Sterimol/B4: 5.57303	Sterimol/L: 16.1895

Surface and Volume Properties
Accessible surface: 506.077	Positive charged surface: 242.407	Negative charged surface: 263.67	Volume: 265.875
Hydrophobic surface: 368.037	Hydrophilic surface: 138.04

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.