MMsINC Database Search


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MMsINC code: MMs03423011

Type: Neutral
Formula: C₅H₁₂O₃S

SMILES:

S(OC(C)C)(=O)(=O)CC

InChI:

InChI=1/C5H12O3S/c1-4-9(6,7)8-5(2)3/h5H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9384 kcal/mol

Physical Properties
Molecular Weight: 152.214 g/mol	logS: -0.9379	SlogP: 0.7611	Reactive groups: 1

Topological Properties
Globularity: 0.126038	Sterimol/B1: 2.30737	Sterimol/B2: 3.60457	Sterimol/B3: 3.63355
Sterimol/B4: 4.12754	Sterimol/L: 9.67408

Surface and Volume Properties
Accessible surface: 327.346	Positive charged surface: 193.373	Negative charged surface: 133.973	Volume: 138.375
Hydrophobic surface: 194.237	Hydrophilic surface: 133.109

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.