MMsINC Database Search


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MMsINC code: MMs02223578

Type: Neutral
Formula: C₇H₁₄O₈S

SMILES:

S(OCC1OC(O)C(O)C(O)C1O)(=O)(=O)C

InChI:

InChI=1/C7H14O8S/c1-16(12,13)14-2-3-4(8)5(9)6(10)7(11)15-3/h3-11H,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)=69.0697 kcal/mol

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

Topological Properties
Globularity: 0.151314	Sterimol/B1: 2.25107	Sterimol/B2: 3.56025	Sterimol/B3: 4.26948
Sterimol/B4: 4.33375	Sterimol/L: 12.4426

Surface and Volume Properties
Accessible surface: 424.283	Positive charged surface: 271.321	Negative charged surface: 152.962	Volume: 196.875
Hydrophobic surface: 171.828	Hydrophilic surface: 252.455

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.