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MMsINC code: MMs02152472

Type: Neutral
Formula: C₁₉H₁₆N₃S+

SMILES:

S(Cc1ccc(cc1)-c1[nH+]c2c([nH]1)cccc2)c1ncccc1

InChI:

InChI=1/C19H15N3S/c1-2-6-17-16(5-1)21-19(22-17)15-10-8-14(9-11-15)13-23-18-7-3-4-12-20-18/h1-12H,13H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7093 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -6.30827	SlogP: 4.6027	Reactive groups: 0

Topological Properties
Globularity: 0.0265913	Sterimol/B1: 3.2284	Sterimol/B2: 3.38297	Sterimol/B3: 3.4725
Sterimol/B4: 4.78946	Sterimol/L: 20.3569

Surface and Volume Properties
Accessible surface: 594.708	Positive charged surface: 364.054	Negative charged surface: 230.654	Volume: 311.5
Hydrophobic surface: 482.7	Hydrophilic surface: 112.008

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02152473
MAYBRIDGE-ZINC01037879