MMsINC Database Search


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MMsINC code: MMs02400822

Type: Neutral
Formula: C₁₆H₂₂O₅S

SMILES:

S(Cc1ccccc1)C1C2OC(OCC2OC(OC)C1O)C

InChI:

InChI=1/C16H22O5S/c1-10-19-8-12-14(20-10)15(13(17)16(18-2)21-12)22-9-11-6-4-3-5-7-11/h3-7,10,12-17H,8-9H2,1-2H3/t10-,12+,13-,14+,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1907 kcal/mol

Physical Properties
Molecular Weight: 326.413 g/mol	logS: -3.10469	SlogP: 2.0484	Reactive groups: 0

Topological Properties
Globularity: 0.0895272	Sterimol/B1: 2.22254	Sterimol/B2: 2.46547	Sterimol/B3: 4.64436
Sterimol/B4: 9.47307	Sterimol/L: 15.2462

Surface and Volume Properties
Accessible surface: 567.745	Positive charged surface: 403.458	Negative charged surface: 164.287	Volume: 304.5
Hydrophobic surface: 451.968	Hydrophilic surface: 115.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.