MMsINC Database Search


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MMsINC code: MMs00289925

Type: Ionized
Formula: C₁₅H₇O₈S-3

SMILES:

S(=O)(=O)(c1cc(ccc1C(=O)[O-])C(=O)[O-])c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H10O8S/c16-13(17)8-1-4-10(5-2-8)24(22,23)12-7-9(14(18)19)3-6-11(12)15(20)21/h1-7H,(H,16,17)(H,18,19)(H,20,21)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4806 kcal/mol

Physical Properties
Molecular Weight: 347.279 g/mol	logS: -4.03898	SlogP: -2.3901	Reactive groups: 0

Topological Properties
Globularity: 0.14874	Sterimol/B1: 3.93913	Sterimol/B2: 4.28554	Sterimol/B3: 4.59605
Sterimol/B4: 5.02662	Sterimol/L: 15.6423

Surface and Volume Properties
Accessible surface: 501.262	Positive charged surface: 159.474	Negative charged surface: 341.788	Volume: 268.375
Hydrophobic surface: 206.737	Hydrophilic surface: 294.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 6	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:

MMs00289924
ASINEX-ZINC03683791