MMsINC Database Search


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MMsINC code: MMs00762025

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S₂

SMILES:

s1c2c(nc1SCCC(=O)Nc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C17H16N2O2S2/c1-21-13-8-6-12(7-9-13)18-16(20)10-11-22-17-19-14-4-2-3-5-15(14)23-17/h2-9H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.614 kcal/mol

Physical Properties
Molecular Weight: 344.459 g/mol	logS: -5.62186	SlogP: 4.4258	Reactive groups: 0

Topological Properties
Globularity: 0.011097	Sterimol/B1: 2.5408	Sterimol/B2: 3.05286	Sterimol/B3: 3.31889
Sterimol/B4: 5.87101	Sterimol/L: 21.1187

Surface and Volume Properties
Accessible surface: 604.488	Positive charged surface: 351.2	Negative charged surface: 253.287	Volume: 314.25
Hydrophobic surface: 479.897	Hydrophilic surface: 124.591

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.