MMsINC Database Search


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MMsINC code: MMs02171669

Type: Neutral
Formula: C₁₅H₁₂O₆S

SMILES:

S(=O)(c1ccc(OC)cc1C(O)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C15H12O6S/c1-21-9-6-7-13(11(8-9)15(18)19)22(20)12-5-3-2-4-10(12)14(16)17/h2-8H,1H3,(H,16,17)(H,18,19)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5314 kcal/mol

Physical Properties
Molecular Weight: 320.321 g/mol	logS: -3.48809	SlogP: 2.2583	Reactive groups: 0

Topological Properties
Globularity: 0.131732	Sterimol/B1: 3.47132	Sterimol/B2: 3.90814	Sterimol/B3: 4.52042
Sterimol/B4: 5.7078	Sterimol/L: 14.8598

Surface and Volume Properties
Accessible surface: 503.931	Positive charged surface: 307.119	Negative charged surface: 196.812	Volume: 269.75
Hydrophobic surface: 307.362	Hydrophilic surface: 196.569

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02171670
MAYBRIDGE-ZINC04367406