MMsINC Database Search


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MMsINC code: MMs02399594

Type: Neutral
Formula: C₇H₁₄O₈S

SMILES:

S(OC1C(O)C(OC(O)C1O)CO)(=O)(=O)C

InChI:

InChI=1/C7H14O8S/c1-16(12,13)15-6-4(9)3(2-8)14-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3271 kcal/mol

Physical Properties
Molecular Weight: 258.247 g/mol	logS: 0.68168	SlogP: -3.2375	Reactive groups: 0

Topological Properties
Globularity: 0.207946	Sterimol/B1: 3.6916	Sterimol/B2: 3.75295	Sterimol/B3: 3.85769
Sterimol/B4: 5.25696	Sterimol/L: 12.0973

Surface and Volume Properties
Accessible surface: 417.316	Positive charged surface: 265.332	Negative charged surface: 151.984	Volume: 196
Hydrophobic surface: 165.807	Hydrophilic surface: 251.509

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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.