MMsINC Database Search


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MMsINC code: MMs02178016

Type: Ionized
Formula: C₁₇H₁₁O₅S-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5799 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -5.49841	SlogP: 2.9631	Reactive groups: 0

Topological Properties
Globularity: 0.050528	Sterimol/B1: 3.48296	Sterimol/B2: 3.8393	Sterimol/B3: 4.00129
Sterimol/B4: 4.71568	Sterimol/L: 17.3702

Surface and Volume Properties
Accessible surface: 546.626	Positive charged surface: 222.042	Negative charged surface: 313.313	Volume: 280.375
Hydrophobic surface: 398.298	Hydrophilic surface: 148.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs02178015
MDPI-ZINC03844748