MMsINC Database Search


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MMsINC code: MMs02589570

Type: Neutral
Formula: C₁₉H₁₂O₆S

SMILES:

S(Oc1cc2c3c(oc2cc1)cccc3)(=O)(=O)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C19H12O6S/c20-19(21)12-4-3-5-14(10-12)26(22,23)25-13-8-9-18-16(11-13)15-6-1-2-7-17(15)24-18/h1-11H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2423 kcal/mol

Physical Properties
Molecular Weight: 368.365 g/mol	logS: -6.74362	SlogP: 4.0519	Reactive groups: 0

Topological Properties
Globularity: 0.0590691	Sterimol/B1: 2.61101	Sterimol/B2: 4.52259	Sterimol/B3: 5.06804
Sterimol/B4: 6.04379	Sterimol/L: 16.1153

Surface and Volume Properties
Accessible surface: 559.534	Positive charged surface: 263.511	Negative charged surface: 285.564	Volume: 309.625
Hydrophobic surface: 386.248	Hydrophilic surface: 173.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02589571
OTAVA-ZINC05234094