MMsINC Database Search


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MMsINC code: MMs00965800

Type: Neutral
Formula: C₂₂H₂₁FN₃S+

SMILES:

S(Cc1cc(ccc1C)C)c1[nH+]c2c(n1Cc1ccccc1F)cncc2

InChI:

InChI=1/C22H20FN3S/c1-15-7-8-16(2)18(11-15)14-27-22-25-20-9-10-24-12-21(20)26(22)13-17-5-3-4-6-19(17)23/h3-12H,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8867 kcal/mol

Physical Properties
Molecular Weight: 378.495 g/mol	logS: -6.81782	SlogP: 5.47974	Reactive groups: 0

Topological Properties
Globularity: 0.0646651	Sterimol/B1: 3.02642	Sterimol/B2: 3.74609	Sterimol/B3: 3.99253
Sterimol/B4: 8.96995	Sterimol/L: 15.1967

Surface and Volume Properties
Accessible surface: 636.92	Positive charged surface: 406.468	Negative charged surface: 230.452	Volume: 371.75
Hydrophobic surface: 531.298	Hydrophilic surface: 105.622

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

MMs00965801
CHEMDIV-ZINC04914404