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MMsINC code: MMs00622137

Type: Neutral
Formula: C₁₅H₁₄N₃S+

SMILES:

S=C(Nc1ccc(cc1)C)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C15H13N3S/c1-10-6-8-11(9-7-10)16-15(19)14-17-12-4-2-3-5-13(12)18-14/h2-9H,1H3,(H,16,19)(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4159 kcal/mol

Physical Properties
Molecular Weight: 268.364 g/mol	logS: -5.29088	SlogP: 3.07802	Reactive groups: 0

Topological Properties
Globularity: 0.0222254	Sterimol/B1: 2.51006	Sterimol/B2: 3.11576	Sterimol/B3: 3.71745
Sterimol/B4: 5.52697	Sterimol/L: 16.9563

Surface and Volume Properties
Accessible surface: 521.413	Positive charged surface: 293.111	Negative charged surface: 228.302	Volume: 262.625
Hydrophobic surface: 382.907	Hydrophilic surface: 138.506

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00622138
CHEMBRIDGE-ZINC00458757