MMsINC Database Search


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MMsINC code: MMs01485698

Type: Neutral
Formula: C₁₉H₁₇NO₆S

SMILES:

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

InChI:

InChI=1/C19H17NO6S/c1-12-6-7-16-14(10-18(21)26-17(16)8-12)11-25-19(22)13-4-3-5-15(9-13)27(23,24)20-2/h3-10,20H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.026 kcal/mol

Physical Properties
Molecular Weight: 387.412 g/mol	logS: -5.26856	SlogP: 2.06252	Reactive groups: 0

Topological Properties
Globularity: 0.0220432	Sterimol/B1: 3.16568	Sterimol/B2: 3.49219	Sterimol/B3: 3.70122
Sterimol/B4: 6.97968	Sterimol/L: 19.0625

Surface and Volume Properties
Accessible surface: 631.744	Positive charged surface: 343.974	Negative charged surface: 287.77	Volume: 339.75
Hydrophobic surface: 432.974	Hydrophilic surface: 198.77

Pharmacophoric Properties
Hydrogen bond donors: 1	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.