MMsINC Database Search


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MMsINC code: MMs03585145

Type: Neutral
Formula: C₁₇H₁₂F₃N₄S+

SMILES:

s1cccc1-c1nc2[n+]([nH]c(c2c(c1)C(F)(F)F)C)-c1ncccc1

InChI:

InChI=1/C17H11F3N4S/c1-10-15-11(17(18,19)20)9-12(13-5-4-8-25-13)22-16(15)24(23-10)14-6-2-3-7-21-14/h2-9H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.348 kcal/mol

Physical Properties
Molecular Weight: 361.371 g/mol	logS: -5.78079	SlogP: 4.60182	Reactive groups: 0

Topological Properties
Globularity: 0.0221646	Sterimol/B1: 2.0095	Sterimol/B2: 2.57386	Sterimol/B3: 2.70247
Sterimol/B4: 9.79593	Sterimol/L: 14.4781

Surface and Volume Properties
Accessible surface: 547.227	Positive charged surface: 248.878	Negative charged surface: 293.597	Volume: 301.25
Hydrophobic surface: 400.989	Hydrophilic surface: 146.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.