MMsINC Database Search


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MMsINC code: MMs02894042

Type: Neutral
Formula: C₁₆H₁₄N₃OS+

SMILES:

s1cccc1-c1nc[n+](cc1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C16H13N3OS/c20-16(18-13-5-2-1-3-6-13)11-19-9-8-14(17-12-19)15-7-4-10-21-15/h1-10,12H,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3353 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -4.17152	SlogP: 3.0027	Reactive groups: 0

Topological Properties
Globularity: 0.0520881	Sterimol/B1: 2.89351	Sterimol/B2: 3.43079	Sterimol/B3: 4.224
Sterimol/B4: 6.07535	Sterimol/L: 17.7613

Surface and Volume Properties
Accessible surface: 540.413	Positive charged surface: 310.293	Negative charged surface: 230.12	Volume: 279.375
Hydrophobic surface: 447.23	Hydrophilic surface: 93.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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: no related molecules available.