MMsINC Database Search


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MMsINC code: MMs00490047

Type: Neutral
Formula: C₁₄H₁₆N₂OS₂

SMILES:

S1CCN=C1SCC(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C14H16N2OS2/c17-13(10-19-14-15-7-9-18-14)16-8-3-5-11-4-1-2-6-12(11)16/h1-2,4,6H,3,5,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3802 kcal/mol

Physical Properties
Molecular Weight: 292.427 g/mol	logS: -4.53726	SlogP: 2.80177	Reactive groups: 0

Topological Properties
Globularity: 0.0215349	Sterimol/B1: 2.77634	Sterimol/B2: 3.11	Sterimol/B3: 3.45572
Sterimol/B4: 6.13621	Sterimol/L: 16.2354

Surface and Volume Properties
Accessible surface: 518.147	Positive charged surface: 328.421	Negative charged surface: 189.726	Volume: 269.5
Hydrophobic surface: 397.328	Hydrophilic surface: 120.819

Pharmacophoric Properties
Hydrogen bond donors: 0	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.