MMsINC Database Search


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MMsINC code: MMs01424837

Type: Neutral
Formula: C₁₉H₁₆O₆S

SMILES:

S(=O)(=O)(C)c1cc(ccc1)C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O

InChI:

InChI=1/C19H16O6S/c1-12-6-7-16-14(10-18(20)25-17(16)8-12)11-24-19(21)13-4-3-5-15(9-13)26(2,22)23/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7636 kcal/mol

Physical Properties
Molecular Weight: 372.397 g/mol	logS: -5.57127	SlogP: 2.55792	Reactive groups: 0

Topological Properties
Globularity: 0.0155162	Sterimol/B1: 3.03714	Sterimol/B2: 3.08527	Sterimol/B3: 3.17039
Sterimol/B4: 6.84445	Sterimol/L: 19.1363

Surface and Volume Properties
Accessible surface: 614.497	Positive charged surface: 300.82	Negative charged surface: 313.678	Volume: 325.875
Hydrophobic surface: 441.332	Hydrophilic surface: 173.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.