MMsINC Database Search


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MMsINC code: MMs02323469

Type: Neutral
Formula: C₇H₁₄O₆S

SMILES:

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

InChI:

InChI=1/C7H14O6S/c1-11-7-3-5(8)6(13-7)4-12-14(2,9)10/h5-8H,3-4H2,1-2H3/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1629 kcal/mol

Physical Properties
Molecular Weight: 226.249 g/mol	logS: -0.27035	SlogP: -0.9151	Reactive groups: 0

Topological Properties
Globularity: 0.107081	Sterimol/B1: 2.15919	Sterimol/B2: 2.94203	Sterimol/B3: 3.71437
Sterimol/B4: 7.57321	Sterimol/L: 10.8393

Surface and Volume Properties
Accessible surface: 422.697	Positive charged surface: 283.892	Negative charged surface: 138.805	Volume: 187.375
Hydrophobic surface: 275.135	Hydrophilic surface: 147.562

Pharmacophoric Properties
Hydrogen bond donors: 1	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.