MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01599860

Type: Neutral
Formula: C₁₄H₈O₆S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1O)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C14H8O6S/c15-11-5-9-10(6-12(11)21(18,19)20)14(17)8-4-2-1-3-7(8)13(9)16/h1-6,15H,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0015 kcal/mol

Physical Properties
Molecular Weight: 304.278 g/mol	logS: -3.57312	SlogP: 0.8486	Reactive groups: 0

Topological Properties
Globularity: 0.0143475	Sterimol/B1: 2.76376	Sterimol/B2: 2.83674	Sterimol/B3: 4.13196
Sterimol/B4: 4.64006	Sterimol/L: 14.2638

Surface and Volume Properties
Accessible surface: 452.476	Positive charged surface: 212.814	Negative charged surface: 239.662	Volume: 236.625
Hydrophobic surface: 227.542	Hydrophilic surface: 224.934

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

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01599861
ENAMINE-ZINC05214497