MMsINC Database Search


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MMsINC code: MMs00586443

Type: Neutral
Formula: C₁₃H₁₆N₂S₃

SMILES:

s1c2c(nc1CSC(=S)N(CC)CC)cccc2

InChI:

InChI=1/C13H16N2S3/c1-3-15(4-2)13(16)17-9-12-14-10-7-5-6-8-11(10)18-12/h5-8H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4205 kcal/mol

Physical Properties
Molecular Weight: 296.483 g/mol	logS: -5.11611	SlogP: 4.4226	Reactive groups: 0

Topological Properties
Globularity: 0.0551488	Sterimol/B1: 2.7357	Sterimol/B2: 3.1545	Sterimol/B3: 4.28006
Sterimol/B4: 6.24984	Sterimol/L: 16.5308

Surface and Volume Properties
Accessible surface: 527.255	Positive charged surface: 294.011	Negative charged surface: 233.244	Volume: 276
Hydrophobic surface: 390.77	Hydrophilic surface: 136.485

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.