MMsINC Database Search


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MMsINC code: MMs02448640

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)=105.997 kcal/mol

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

Topological Properties
Globularity: 0.0543918	Sterimol/B1: 2.19398	Sterimol/B2: 2.85608	Sterimol/B3: 4.55538
Sterimol/B4: 7.90127	Sterimol/L: 18.4328

Surface and Volume Properties
Accessible surface: 612.048	Positive charged surface: 390.441	Negative charged surface: 221.606	Volume: 318.625
Hydrophobic surface: 379.788	Hydrophilic surface: 232.26

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.