MMsINC Database Search


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MMsINC code: MMs03399726

Type: Neutral
Formula: C₇H₁₆O₃S

SMILES:

S(OCC)(=O)(=O)CCCCC

InChI:

InChI=1/C7H16O3S/c1-3-5-6-7-11(8,9)10-4-2/h3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.24246 kcal/mol

Physical Properties
Molecular Weight: 180.268 g/mol	logS: -1.8429	SlogP: 1.5429	Reactive groups: 1

Topological Properties
Globularity: 0.054093	Sterimol/B1: 2.35609	Sterimol/B2: 2.92632	Sterimol/B3: 3.0427
Sterimol/B4: 5.05555	Sterimol/L: 13.9321

Surface and Volume Properties
Accessible surface: 398.908	Positive charged surface: 263.558	Negative charged surface: 135.35	Volume: 173.875
Hydrophobic surface: 276.301	Hydrophilic surface: 122.607

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.