MMsINC Database Search


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MMsINC code: MMs00069593

Type: Neutral
Formula: C₁₁H₁₃NO₂S₃

SMILES:

s1c2c(nc1SCCS(=O)(=O)CC)cccc2

InChI:

InChI=1/C11H13NO2S3/c1-2-17(13,14)8-7-15-11-12-9-5-3-4-6-10(9)16-11/h3-6H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6137 kcal/mol

Physical Properties
Molecular Weight: 287.428 g/mol	logS: -4.13151	SlogP: 2.8231	Reactive groups: 0

Topological Properties
Globularity: 0.0148993	Sterimol/B1: 3.03518	Sterimol/B2: 3.03699	Sterimol/B3: 3.38275
Sterimol/B4: 4.72665	Sterimol/L: 17.5594

Surface and Volume Properties
Accessible surface: 501.058	Positive charged surface: 251.793	Negative charged surface: 249.264	Volume: 247.125
Hydrophobic surface: 346.507	Hydrophilic surface: 154.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.