MMsINC Database Search


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MMsINC code: MMs02224021

Type: Neutral
Formula: C₁₃H₈O₅S

SMILES:

S1(=O)(=O)c2c(Oc3c1cccc3)c(ccc2)C(O)=O

InChI:

InChI=1/C13H8O5S/c14-13(15)8-4-3-7-11-12(8)18-9-5-1-2-6-10(9)19(11,16)17/h1-7H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5618 kcal/mol

Physical Properties
Molecular Weight: 276.268 g/mol	logS: -3.86778	SlogP: 2.3233	Reactive groups: 0

Topological Properties
Globularity: 0.0215381	Sterimol/B1: 2.42463	Sterimol/B2: 3.38065	Sterimol/B3: 3.66359
Sterimol/B4: 6.18698	Sterimol/L: 12.4392

Surface and Volume Properties
Accessible surface: 432.298	Positive charged surface: 203.049	Negative charged surface: 229.249	Volume: 221.625
Hydrophobic surface: 280.693	Hydrophilic surface: 151.605

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs02224022
NCID-ZINC01561929