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MMsINC code: MMs00852280

Type: Neutral
Formula: C₁₈H₁₅ClN₃S+

SMILES:

ClC=1C=Cc2[nH+]c(-c3ccsc3)c(n2C=1)Nc1ccccc1C

InChI:

InChI=1/C18H14ClN3S/c1-12-4-2-3-5-15(12)20-18-17(13-8-9-23-11-13)21-16-7-6-14(19)10-22(16)18/h2-11,20H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3394 kcal/mol

Physical Properties
Molecular Weight: 340.858 g/mol	logS: -5.56314	SlogP: 5.25562	Reactive groups: 0

Topological Properties
Globularity: 0.142974	Sterimol/B1: 2.22977	Sterimol/B2: 3.96447	Sterimol/B3: 5.95659
Sterimol/B4: 8.85695	Sterimol/L: 13.7218

Surface and Volume Properties
Accessible surface: 565.433	Positive charged surface: 271.171	Negative charged surface: 294.262	Volume: 316.75
Hydrophobic surface: 515.547	Hydrophilic surface: 49.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00852281
CHEMDIV-ZINC00427521