MMsINC Database Search


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MMsINC code: MMs00486190

Type: Neutral
Formula: C₁₅H₁₉NOS₃

SMILES:

s1c2c(nc1SCC1(O)CCCCC1SC)cccc2

InChI:

InChI=1/C15H19NOS3/c1-18-13-8-4-5-9-15(13,17)10-19-14-16-11-6-2-3-7-12(11)20-14/h2-3,6-7,13,17H,4-5,8-10H2,1H3/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1496 kcal/mol

Physical Properties
Molecular Weight: 325.521 g/mol	logS: -5.43839	SlogP: 4.4251	Reactive groups: 0

Topological Properties
Globularity: 0.0372344	Sterimol/B1: 2.4141	Sterimol/B2: 3.25855	Sterimol/B3: 3.54292
Sterimol/B4: 7.8776	Sterimol/L: 16.4352

Surface and Volume Properties
Accessible surface: 543.574	Positive charged surface: 312.902	Negative charged surface: 230.673	Volume: 298.625
Hydrophobic surface: 432.925	Hydrophilic surface: 110.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.