MMsINC Database Search


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MMsINC code: MMs01816532

Type: Neutral
Formula: C₂₂H₁₆N₃OS+

SMILES:

s1cccc1C(=O)Nc1[n+]2c([nH]c1-c1cc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C22H15N3OS/c26-22(18-8-5-13-27-18)24-21-20(23-19-9-3-4-12-25(19)21)17-11-10-15-6-1-2-7-16(15)14-17/h1-14H,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2263 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -7.94388	SlogP: 4.8874	Reactive groups: 0

Topological Properties
Globularity: 0.0481691	Sterimol/B1: 3.04259	Sterimol/B2: 3.66579	Sterimol/B3: 6.98108
Sterimol/B4: 6.98556	Sterimol/L: 15.4273

Surface and Volume Properties
Accessible surface: 612.728	Positive charged surface: 316.572	Negative charged surface: 285.875	Volume: 344.625
Hydrophobic surface: 532.028	Hydrophilic surface: 80.7

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.