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MMsINC code: MMs00920963

Type: Neutral
Formula: C₁₈H₁₆N₃S+

SMILES:

s1cccc1-c1[nH+]c2n(C=CC=C2)c1Nc1ccccc1C

InChI:

InChI=1/C18H15N3S/c1-13-7-2-3-8-14(13)19-18-17(15-9-6-12-22-15)20-16-10-4-5-11-21(16)18/h2-12,19H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7575 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -4.70111	SlogP: 4.58022	Reactive groups: 0

Topological Properties
Globularity: 0.12498	Sterimol/B1: 2.23967	Sterimol/B2: 3.44805	Sterimol/B3: 5.84202
Sterimol/B4: 9.25429	Sterimol/L: 14.118

Surface and Volume Properties
Accessible surface: 541.945	Positive charged surface: 308.379	Negative charged surface: 233.566	Volume: 302.75
Hydrophobic surface: 492.728	Hydrophilic surface: 49.217

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00920964
CHEMDIV-ZINC03911580