MMsINC Database Search


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MMsINC code: MMs02714326

Type: Neutral
Formula: C₁₃H₁₀F₃N₃S

SMILES:

S=C(Nc1cc(ccc1)C(F)(F)F)Nc1cccnc1

InChI:

InChI=1/C13H10F3N3S/c14-13(15,16)9-3-1-4-10(7-9)18-12(20)19-11-5-2-6-17-8-11/h1-8H,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.557 kcal/mol

Physical Properties
Molecular Weight: 297.304 g/mol	logS: -4.2671	SlogP: 4.2208	Reactive groups: 0

Topological Properties
Globularity: 0.0306556	Sterimol/B1: 2.43779	Sterimol/B2: 2.93723	Sterimol/B3: 3.5417
Sterimol/B4: 5.98144	Sterimol/L: 14.382

Surface and Volume Properties
Accessible surface: 476.814	Positive charged surface: 232.495	Negative charged surface: 244.319	Volume: 243.75
Hydrophobic surface: 283.186	Hydrophilic surface: 193.628

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.