MMsINC Database Search


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MMsINC code: MMs02399675

Type: Neutral
Formula: C₆H₁₂O₆S

SMILES:

S(OCC1OC(O)CC1O)(=O)(=O)C

InChI:

InChI=1/C6H12O6S/c1-13(9,10)11-3-5-4(7)2-6(8)12-5/h4-8H,2-3H2,1H3/t4-,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5354 kcal/mol

Physical Properties
Molecular Weight: 212.222 g/mol	logS: 0.07483	SlogP: -1.5692	Reactive groups: 0

Topological Properties
Globularity: 0.117418	Sterimol/B1: 2.30754	Sterimol/B2: 3.75271	Sterimol/B3: 4.36327
Sterimol/B4: 4.78803	Sterimol/L: 11.2512

Surface and Volume Properties
Accessible surface: 390.558	Positive charged surface: 233.379	Negative charged surface: 157.18	Volume: 167.375
Hydrophobic surface: 190.174	Hydrophilic surface: 200.384

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.