MMsINC Database Search


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MMsINC code: MMs03618103

Type: Ionized
Formula: C₁₃H₉O₄S-

SMILES:

s1cccc1/C(=C\c1cc(O)c(O)cc1)/C(=O)[O-]

InChI:

InChI=1/C13H10O4S/c14-10-4-3-8(7-11(10)15)6-9(13(16)17)12-2-1-5-18-12/h1-7,14-15H,(H,16,17)/p-1/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3279 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -2.98081	SlogP: 1.4498	Reactive groups: 0

Topological Properties
Globularity: 0.0817403	Sterimol/B1: 3.60141	Sterimol/B2: 3.93797	Sterimol/B3: 4.1264
Sterimol/B4: 4.76764	Sterimol/L: 14.3191

Surface and Volume Properties
Accessible surface: 452.934	Positive charged surface: 199.978	Negative charged surface: 252.956	Volume: 228.25
Hydrophobic surface: 294.381	Hydrophilic surface: 158.553

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03618102
PUBCHEM-ZINC06222043