MMsINC Database Search


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MMsINC code: MMs01313869

Type: Neutral
Formula: C₁₈H₁₈N₂OS₂

SMILES:

S1CCN=C1SCC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H18N2OS2/c21-16(13-23-18-19-11-12-22-18)20-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,17H,11-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1247 kcal/mol

Physical Properties
Molecular Weight: 342.487 g/mol	logS: -5.96955	SlogP: 3.8237	Reactive groups: 0

Topological Properties
Globularity: 0.0957526	Sterimol/B1: 2.2865	Sterimol/B2: 3.71649	Sterimol/B3: 4.22881
Sterimol/B4: 9.27618	Sterimol/L: 16.132

Surface and Volume Properties
Accessible surface: 610.536	Positive charged surface: 343.801	Negative charged surface: 266.735	Volume: 324.875
Hydrophobic surface: 479.984	Hydrophilic surface: 130.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.