MMsINC Database Search


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MMsINC code: MMs00626517

Type: Neutral
Formula: C₁₃H₁₅NOS₂

SMILES:

s1c2c(nc1SC1CCCCC1O)cccc2

InChI:

InChI=1/C13H15NOS2/c15-10-6-2-4-8-12(10)17-13-14-9-5-1-3-7-11(9)16-13/h1,3,5,7,10,12,15H,2,4,6,8H2/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1036 kcal/mol

Physical Properties
Molecular Weight: 265.401 g/mol	logS: -4.44651	SlogP: 3.6919	Reactive groups: 0

Topological Properties
Globularity: 0.0448707	Sterimol/B1: 3.18737	Sterimol/B2: 3.2122	Sterimol/B3: 3.83009
Sterimol/B4: 4.28713	Sterimol/L: 14.6824

Surface and Volume Properties
Accessible surface: 469.023	Positive charged surface: 276.211	Negative charged surface: 192.812	Volume: 243
Hydrophobic surface: 357.786	Hydrophilic surface: 111.237

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.