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MMsINC code: MMs03033841

Type: Neutral
Formula: C₁₅H₁₄O₉S

SMILES:

S(O)(=O)(=O)C1(Oc2c(CC1O)c(O)cc(O)c2)c1cc(O)c(O)cc1

InChI:

InChI=1/C15H14O9S/c16-8-4-11(18)9-6-14(20)15(25(21,22)23,24-13(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,14,16-20H,6H2,(H,21,22,23)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.917 kcal/mol

Physical Properties
Molecular Weight: 370.334 g/mol	logS: -1.8132	SlogP: 0.29137	Reactive groups: 0

Topological Properties
Globularity: 0.140433	Sterimol/B1: 3.14453	Sterimol/B2: 3.65484	Sterimol/B3: 5.26522
Sterimol/B4: 5.55306	Sterimol/L: 14.6585

Surface and Volume Properties
Accessible surface: 528.428	Positive charged surface: 317.17	Negative charged surface: 211.258	Volume: 286.125
Hydrophobic surface: 210.4	Hydrophilic surface: 318.028

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03033842
PUBCHEM-ZINC03650449