MMsINC Database Search


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MMsINC code: MMs01237981

Type: Neutral
Formula: C₁₉H₁₅N₄O₂S+

SMILES:

S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C19H15N4O2S/c24-26(25,15-9-3-1-4-10-15)22-18-19(23-13-7-2-8-14-23)21-17-12-6-5-11-16(17)20-18/h1-14H,(H,20,22)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.058 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -3.40378	SlogP: 2.7073	Reactive groups: 0

Topological Properties
Globularity: 0.142544	Sterimol/B1: 2.31048	Sterimol/B2: 3.3077	Sterimol/B3: 6.1022
Sterimol/B4: 9.81583	Sterimol/L: 13.3131

Surface and Volume Properties
Accessible surface: 577.129	Positive charged surface: 311.455	Negative charged surface: 265.674	Volume: 323
Hydrophobic surface: 446.75	Hydrophilic surface: 130.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.