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PUBCHEM-ZINC06020622

MMsINC code: MMs03495725

Type: Neutral
Formula: C₄H₁₀O₄S

SMILES:

S(O)(=O)(=O)C(CCO)C

InChI:

InChI=1/C4H10O4S/c1-4(2-3-5)9(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.24878 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 154.186 g/mol	logS: 0.06247	SlogP: -0.9206	Reactive groups: 0

Topological Properties
Globularity: 0.15562	Sterimol/B1: 2.44181	Sterimol/B2: 2.91935	Sterimol/B3: 3.4714
Sterimol/B4: 5.56	Sterimol/L: 9.37955

Surface and Volume Properties
Accessible surface: 306.325	Positive charged surface: 189.51	Negative charged surface: 116.815	Volume: 125.25
Hydrophobic surface: 129.557	Hydrophilic surface: 176.768

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03495726
PUBCHEM-ZINC06020622