MMsINC Database Search


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MMsINC code: MMs01972225

Type: Neutral
Formula: C₁₄H₁₂N₃S+

SMILES:

S=C(Nc1ccccc1)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C14H11N3S/c18-14(15-10-6-2-1-3-7-10)13-16-11-8-4-5-9-12(11)17-13/h1-9H,(H,15,18)(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1729 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -4.81696	SlogP: 2.7696	Reactive groups: 0

Topological Properties
Globularity: 0.0253228	Sterimol/B1: 2.6592	Sterimol/B2: 2.96244	Sterimol/B3: 3.67861
Sterimol/B4: 5.46412	Sterimol/L: 16.0325

Surface and Volume Properties
Accessible surface: 483.955	Positive charged surface: 264.183	Negative charged surface: 219.772	Volume: 242.875
Hydrophobic surface: 345.413	Hydrophilic surface: 138.542

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

MMs01972226
IFLAB-ZINC00041233