MMsINC Database Search


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MMsINC code: MMs03430095

Type: Neutral
Formula: C₇H₁₄O₅S

SMILES:

SC1C(O)C(O)C(OC1CO)OC

InChI:

InChI=1/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3494 kcal/mol

Physical Properties
Molecular Weight: 210.25 g/mol	logS: -0.28623	SlogP: -1.6298	Reactive groups: 1

Topological Properties
Globularity: 0.208472	Sterimol/B1: 2.01639	Sterimol/B2: 2.63445	Sterimol/B3: 3.92507
Sterimol/B4: 7.65449	Sterimol/L: 10.1235

Surface and Volume Properties
Accessible surface: 383.27	Positive charged surface: 287.713	Negative charged surface: 95.5566	Volume: 180.75
Hydrophobic surface: 198.601	Hydrophilic surface: 184.669

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.