MMsINC Database Search


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MMsINC code: MMs02145852

Type: Neutral
Formula: C₁₉H₁₅N₃S₂

SMILES:

s1cc(nc1-c1cn(nc1SC)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H15N3S2/c1-23-19-16(12-22(21-19)15-10-6-3-7-11-15)18-20-17(13-24-18)14-8-4-2-5-9-14/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4629 kcal/mol

Physical Properties
Molecular Weight: 349.482 g/mol	logS: -6.82192	SlogP: 5.3847	Reactive groups: 0

Topological Properties
Globularity: 0.00222685	Sterimol/B1: 2.37489	Sterimol/B2: 2.37522	Sterimol/B3: 2.5743
Sterimol/B4: 10.2461	Sterimol/L: 17.3934

Surface and Volume Properties
Accessible surface: 598.284	Positive charged surface: 283.464	Negative charged surface: 314.819	Volume: 329.75
Hydrophobic surface: 529.257	Hydrophilic surface: 69.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.