MMsINC Database Search


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MMsINC code: MMs03210599

Type: Neutral
Formula: C₆H₁₀O₄S

SMILES:

SC(CC(OC)=O)C(OC)=O

InChI:

InChI=1/C6H10O4S/c1-9-5(7)3-4(11)6(8)10-2/h4,11H,3H2,1-2H3/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5905 kcal/mol

Physical Properties
Molecular Weight: 178.208 g/mol	logS: -1.27726	SlogP: 0.0209	Reactive groups: 1

Topological Properties
Globularity: 0.0641145	Sterimol/B1: 2.47443	Sterimol/B2: 2.86506	Sterimol/B3: 3.07503
Sterimol/B4: 4.66714	Sterimol/L: 12.9564

Surface and Volume Properties
Accessible surface: 370.512	Positive charged surface: 263.843	Negative charged surface: 106.669	Volume: 157.25
Hydrophobic surface: 253.851	Hydrophilic surface: 116.661

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

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.