MMsINC Database Search


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MMsINC code: MMs02416655

Type: Neutral
Formula: C₉H₁₄O₆S

SMILES:

S=C1OC(CO1)C1OC(OCC)C(O)C1O

InChI:

InChI=1/C9H14O6S/c1-2-12-8-6(11)5(10)7(15-8)4-3-13-9(16)14-4/h4-8,10-11H,2-3H2,1H3/t4-,5-,6-,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6115 kcal/mol

Physical Properties
Molecular Weight: 250.271 g/mol	logS: -1.71463	SlogP: -0.8301	Reactive groups: 0

Topological Properties
Globularity: 0.13785	Sterimol/B1: 2.56982	Sterimol/B2: 3.69855	Sterimol/B3: 3.78296
Sterimol/B4: 6.11496	Sterimol/L: 13.5028

Surface and Volume Properties
Accessible surface: 453.277	Positive charged surface: 292.844	Negative charged surface: 160.432	Volume: 211.875
Hydrophobic surface: 217.788	Hydrophilic surface: 235.489

Pharmacophoric Properties
Hydrogen bond donors: 2	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.