MMsINC Database Search


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MMsINC code: MMs00271823

Type: Ionized
Formula: C₁₃H₉O₄S-

SMILES:

s1c(ccc1C(=O)[O-])-c1cc2OCCOc2cc1

InChI:

InChI=1/C13H10O4S/c14-13(15)12-4-3-11(18-12)8-1-2-9-10(7-8)17-6-5-16-9/h1-4,7H,5-6H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5903 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -4.06618	SlogP: 1.5498	Reactive groups: 0

Topological Properties
Globularity: 0.0317825	Sterimol/B1: 2.29686	Sterimol/B2: 2.61323	Sterimol/B3: 3.35616
Sterimol/B4: 5.80995	Sterimol/L: 15.3308

Surface and Volume Properties
Accessible surface: 444.773	Positive charged surface: 235.414	Negative charged surface: 209.359	Volume: 223.875
Hydrophobic surface: 329.618	Hydrophilic surface: 115.155

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00271822
ASINEX-ZINC02458613