MMsINC Database Search


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MMsINC code: MMs01748478

Type: Neutral
Formula: C₁₆H₁₆N₂OS₂

SMILES:

s1c2ncnc(SCc3ccc(OC)cc3)c2c(C)c1C

InChI:

InChI=1/C16H16N2OS2/c1-10-11(2)21-16-14(10)15(17-9-18-16)20-8-12-4-6-13(19-3)7-5-12/h4-7,9H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4484 kcal/mol

Physical Properties
Molecular Weight: 316.449 g/mol	logS: -6.17747	SlogP: 4.87544	Reactive groups: 0

Topological Properties
Globularity: 0.0537558	Sterimol/B1: 2.57927	Sterimol/B2: 3.52348	Sterimol/B3: 3.93138
Sterimol/B4: 7.73535	Sterimol/L: 17.0203

Surface and Volume Properties
Accessible surface: 557.167	Positive charged surface: 350.709	Negative charged surface: 201.718	Volume: 295.875
Hydrophobic surface: 456.813	Hydrophilic surface: 100.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.