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MMsINC code: MMs01053314

Type: Neutral
Formula: C₂₁H₁₉FN₃S+

SMILES:

S(Cc1ccc(cc1)C)c1[nH+]c2cccnc2n1Cc1ccc(F)cc1

InChI:

InChI=1/C21H18FN3S/c1-15-4-6-17(7-5-15)14-26-21-24-19-3-2-12-23-20(19)25(21)13-16-8-10-18(22)11-9-16/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)=34.2574 kcal/mol

Physical Properties
Molecular Weight: 364.468 g/mol	logS: -7.58096	SlogP: 5.17132	Reactive groups: 0

Topological Properties
Globularity: 0.0665929	Sterimol/B1: 3.96669	Sterimol/B2: 4.03545	Sterimol/B3: 4.25145
Sterimol/B4: 6.804	Sterimol/L: 16.9311

Surface and Volume Properties
Accessible surface: 598.813	Positive charged surface: 361.434	Negative charged surface: 237.379	Volume: 353.625
Hydrophobic surface: 513.631	Hydrophilic surface: 85.182

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

MMs01053315
CHEMDIV-ZINC06877816