MMsINC Database Search


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MMsINC code: MMs03107711

Type: Neutral
Formula: C₁₇H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1ncnc(Nc2ccccc2)c1)C

InChI:

InChI=1/C17H16N4O2S/c1-24(22,23)21-15-9-5-6-13(10-15)16-11-17(19-12-18-16)20-14-7-3-2-4-8-14/h2-12,21H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6383 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -4.45248	SlogP: 3.2587	Reactive groups: 0

Topological Properties
Globularity: 0.0347725	Sterimol/B1: 2.12274	Sterimol/B2: 3.63244	Sterimol/B3: 4.53657
Sterimol/B4: 5.64244	Sterimol/L: 18.638

Surface and Volume Properties
Accessible surface: 580.356	Positive charged surface: 327.416	Negative charged surface: 248.068	Volume: 310
Hydrophobic surface: 416.421	Hydrophilic surface: 163.935

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.