MMsINC Database Search


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MMsINC code: MMs01615464

Type: Ionized
Formula: C₁₅H₁₀O₅S-2

SMILES:

S(=O)(C(C(=O)[O-])c1ccccc1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H12O5S/c16-14(17)11-6-8-12(9-7-11)21(20)13(15(18)19)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)(H,18,19)/p-2/t13-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1187 kcal/mol

Physical Properties
Molecular Weight: 302.306 g/mol	logS: -3.92909	SlogP: -0.2556	Reactive groups: 0

Topological Properties
Globularity: 0.0558645	Sterimol/B1: 3.26154	Sterimol/B2: 3.75934	Sterimol/B3: 3.92017
Sterimol/B4: 5.19754	Sterimol/L: 15.8314

Surface and Volume Properties
Accessible surface: 496.587	Positive charged surface: 209.128	Negative charged surface: 287.46	Volume: 262.25
Hydrophobic surface: 297.438	Hydrophilic surface: 199.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs01615463
ENAMINE-ZINC05447369