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MMsINC code: MMs02315322

Type: Neutral
Formula: C₁₃H₁₈O₇S

SMILES:

S(O)(=O)(=O)CCC(OCC(O)COc1ccccc1C)=O

InChI:

InChI=1/C13H18O7S/c1-10-4-2-3-5-12(10)19-8-11(14)9-20-13(15)6-7-21(16,17)18/h2-5,11,14H,6-9H2,1H3,(H,16,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4403 kcal/mol

Physical Properties
Molecular Weight: 318.346 g/mol	logS: -1.70383	SlogP: -0.00988	Reactive groups: 1

Topological Properties
Globularity: 0.0197748	Sterimol/B1: 1.969	Sterimol/B2: 3.05603	Sterimol/B3: 3.65502
Sterimol/B4: 6.82106	Sterimol/L: 19.4935

Surface and Volume Properties
Accessible surface: 574.971	Positive charged surface: 333.628	Negative charged surface: 241.343	Volume: 273.375
Hydrophobic surface: 367.956	Hydrophilic surface: 207.015

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02315323
NCID-ZINC01681382