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MMsINC code: MMs00965855

Type: Neutral
Formula: C₂₁H₁₉FN₃S+

SMILES:

S(Cc1ccccc1F)c1[nH+]c2c(n1Cc1ccccc1C)cncc2

InChI:

InChI=1/C21H18FN3S/c1-15-6-2-3-7-16(15)13-25-20-12-23-11-10-19(20)24-21(25)26-14-17-8-4-5-9-18(17)22/h2-12H,13-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4448 kcal/mol

Physical Properties
Molecular Weight: 364.468 g/mol	logS: -6.3439	SlogP: 5.17132	Reactive groups: 0

Topological Properties
Globularity: 0.16199	Sterimol/B1: 2.07992	Sterimol/B2: 2.90204	Sterimol/B3: 6.62858
Sterimol/B4: 10.3904	Sterimol/L: 14.1276

Surface and Volume Properties
Accessible surface: 587.446	Positive charged surface: 364.441	Negative charged surface: 223.005	Volume: 351.375
Hydrophobic surface: 494.644	Hydrophilic surface: 92.802

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

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Ions/Tautomers related molecules

MMs00965856
CHEMDIV-ZINC04914523