MMsINC Database Search


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MMsINC code: MMs00700193

Type: Neutral
Formula: C₁₆H₁₅NOS₂

SMILES:

s1c2c(nc1SCCCOc1ccccc1)cccc2

InChI:

InChI=1/C16H15NOS2/c1-2-7-13(8-3-1)18-11-6-12-19-16-17-14-9-4-5-10-15(14)20-16/h1-5,7-10H,6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2297 kcal/mol

Physical Properties
Molecular Weight: 301.434 g/mol	logS: -5.73962	SlogP: 4.8575	Reactive groups: 0

Topological Properties
Globularity: 0.00526817	Sterimol/B1: 2.37433	Sterimol/B2: 2.37684	Sterimol/B3: 3.10964
Sterimol/B4: 5.64838	Sterimol/L: 19.4378

Surface and Volume Properties
Accessible surface: 563.264	Positive charged surface: 298.649	Negative charged surface: 264.615	Volume: 285.625
Hydrophobic surface: 482.866	Hydrophilic surface: 80.398

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.