MMsINC Database Search


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MMsINC code: MMs02178014

Type: Ionized
Formula: C₁₇H₁₁O₅S-

SMILES:

S(Oc1cc2c(cc1)cccc2)(=O)(=O)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C17H12O5S/c18-17(19)14-6-3-7-16(11-14)23(20,21)22-15-9-8-12-4-1-2-5-13(12)10-15/h1-11H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1635 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -5.58994	SlogP: 1.971	Reactive groups: 0

Topological Properties
Globularity: 0.058247	Sterimol/B1: 3.2068	Sterimol/B2: 3.61963	Sterimol/B3: 4.23156
Sterimol/B4: 6.41769	Sterimol/L: 14.9738

Surface and Volume Properties
Accessible surface: 515.871	Positive charged surface: 215.305	Negative charged surface: 291.217	Volume: 281.625
Hydrophobic surface: 360.975	Hydrophilic surface: 154.896

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02178013
MDPI-ZINC03844747