MMsINC Database Search


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MMsINC code: MMs02448639

Type: Neutral
Formula: C₁₅H₂₀O₆S₂

SMILES:

S(Cc1ccccc1)C(=S)OCC1OC(OC)C(O)C(O)C1O

InChI:

InChI=1/C15H20O6S2/c1-19-14-13(18)12(17)11(16)10(21-14)7-20-15(22)23-8-9-5-3-2-4-6-9/h2-6,10-14,16-18H,7-8H2,1H3/t10-,11+,12+,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.132 kcal/mol

Physical Properties
Molecular Weight: 360.451 g/mol	logS: -3.77496	SlogP: 0.9417	Reactive groups: 0

Topological Properties
Globularity: 0.0440621	Sterimol/B1: 2.44119	Sterimol/B2: 3.29187	Sterimol/B3: 3.66631
Sterimol/B4: 8.08747	Sterimol/L: 18.3895

Surface and Volume Properties
Accessible surface: 617.27	Positive charged surface: 397.929	Negative charged surface: 219.341	Volume: 317.25
Hydrophobic surface: 390.782	Hydrophilic surface: 226.488

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.