MMsINC Database Search


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MMsINC code: MMs03210448

Type: Neutral
Formula: C₈H₁₄O₄S₂

SMILES:

SC(S)(CC(OCC)=O)C(OCC)=O

InChI:

InChI=1/C8H14O4S2/c1-3-11-6(9)5-8(13,14)7(10)12-4-2/h13-14H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1333 kcal/mol

Physical Properties
Molecular Weight: 238.328 g/mol	logS: -2.9761	SlogP: 1.0586	Reactive groups: 1

Topological Properties
Globularity: 0.0720405	Sterimol/B1: 2.57242	Sterimol/B2: 2.62934	Sterimol/B3: 4.76748
Sterimol/B4: 6.32337	Sterimol/L: 14.5064

Surface and Volume Properties
Accessible surface: 455.315	Positive charged surface: 281.946	Negative charged surface: 173.369	Volume: 210.875
Hydrophobic surface: 278.243	Hydrophilic surface: 177.072

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.