MMsINC Database Search


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MMsINC code: MMs01476632

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S₂

SMILES:

s1c(nnc1SCC(=O)c1ccccc1)Nc1ccc(OC)cc1

InChI:

InChI=1/C17H15N3O2S2/c1-22-14-9-7-13(8-10-14)18-16-19-20-17(24-16)23-11-15(21)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2934 kcal/mol

Physical Properties
Molecular Weight: 357.458 g/mol	logS: -6.71618	SlogP: 4.2653	Reactive groups: 0

Topological Properties
Globularity: 0.0092585	Sterimol/B1: 2.54773	Sterimol/B2: 2.68542	Sterimol/B3: 3.23229
Sterimol/B4: 7.71899	Sterimol/L: 20.1415

Surface and Volume Properties
Accessible surface: 620.717	Positive charged surface: 332.652	Negative charged surface: 288.066	Volume: 321.5
Hydrophobic surface: 475.863	Hydrophilic surface: 144.854

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.