MMsINC Database Search


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MMsINC code: MMs00086385

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S₂

SMILES:

s1c2c(nc1SCC(=O)Nc1ccccc1OC)cccc2

InChI:

InChI=1/C16H14N2O2S2/c1-20-13-8-4-2-6-11(13)17-15(19)10-21-16-18-12-7-3-5-9-14(12)22-16/h2-9H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4345 kcal/mol

Physical Properties
Molecular Weight: 330.432 g/mol	logS: -5.73994	SlogP: 4.0357	Reactive groups: 0

Topological Properties
Globularity: 0.00869191	Sterimol/B1: 2.37232	Sterimol/B2: 2.5122	Sterimol/B3: 2.93863
Sterimol/B4: 7.41644	Sterimol/L: 18.6645

Surface and Volume Properties
Accessible surface: 575.621	Positive charged surface: 331.362	Negative charged surface: 244.259	Volume: 295.375
Hydrophobic surface: 457.145	Hydrophilic surface: 118.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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.