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MMsINC code: MMs00838994

Type: Neutral
Formula: C₁₉H₁₆N₃S+

SMILES:

s1cccc1C1n2c([nH+]c3c2cccc3)-c2c(N1C)cccc2

InChI:

InChI=1/C19H15N3S/c1-21-15-9-4-2-7-13(15)18-20-14-8-3-5-10-16(14)22(18)19(21)17-11-6-12-23-17/h2-12,19H,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8896 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -5.89141	SlogP: 4.2761	Reactive groups: 0

Topological Properties
Globularity: 0.180448	Sterimol/B1: 2.29238	Sterimol/B2: 4.405	Sterimol/B3: 6.60554
Sterimol/B4: 7.22879	Sterimol/L: 13.6759

Surface and Volume Properties
Accessible surface: 530.095	Positive charged surface: 314.261	Negative charged surface: 215.834	Volume: 308.375
Hydrophobic surface: 491.98	Hydrophilic surface: 38.115

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs00838995
CHEMDIV-ZINC00203672