MMsINC Database Search


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MMsINC code: MMs01024664

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(c1ccc(OC)cc1)c1ncnc(Nc2ccc(OC)cc2)c1

InChI:

InChI=1/C18H17N3O2S/c1-22-14-5-3-13(4-6-14)21-17-11-18(20-12-19-17)24-16-9-7-15(23-2)8-10-16/h3-12H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5915 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.4766	SlogP: 4.3886	Reactive groups: 0

Topological Properties
Globularity: 0.0321286	Sterimol/B1: 2.71538	Sterimol/B2: 3.5948	Sterimol/B3: 4.13333
Sterimol/B4: 6.06984	Sterimol/L: 19.9221

Surface and Volume Properties
Accessible surface: 602.498	Positive charged surface: 414.942	Negative charged surface: 187.555	Volume: 319.25
Hydrophobic surface: 480.641	Hydrophilic surface: 121.857

Pharmacophoric Properties
Hydrogen bond donors: 1	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.