MMsINC Database Search


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MMsINC code: MMs02146667

Type: Neutral
Formula: C₁₆H₁₁F₃N₂OS

SMILES:

S(Cc1ccc(cc1)C(F)(F)F)c1nc(ccn1)-c1occc1

InChI:

InChI=1/C16H11F3N2OS/c17-16(18,19)12-5-3-11(4-6-12)10-23-15-20-8-7-13(21-15)14-2-1-9-22-14/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.246 kcal/mol

Physical Properties
Molecular Weight: 336.337 g/mol	logS: -6.69796	SlogP: 5.6256	Reactive groups: 0

Topological Properties
Globularity: 0.037014	Sterimol/B1: 2.46946	Sterimol/B2: 3.61494	Sterimol/B3: 3.62041
Sterimol/B4: 7.06629	Sterimol/L: 18.7668

Surface and Volume Properties
Accessible surface: 556.964	Positive charged surface: 255.438	Negative charged surface: 301.526	Volume: 282.375
Hydrophobic surface: 382.022	Hydrophilic surface: 174.942

Pharmacophoric Properties
Hydrogen bond donors: 0	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.