MMsINC Database Search


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MMsINC code: MMs01672744

Type: Neutral
Formula: C₁₉H₁₇NO₇S

SMILES:

S(=O)(=O)(NCC(OCC1=CC(Oc2c1ccc(OC)c2)=O)=O)c1ccccc1

InChI:

InChI=1/C19H17NO7S/c1-25-14-7-8-16-13(9-18(21)27-17(16)10-14)12-26-19(22)11-20-28(23,24)15-5-3-2-4-6-15/h2-10,20H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7391 kcal/mol

Physical Properties
Molecular Weight: 403.411 g/mol	logS: -4.87146	SlogP: 1.5193	Reactive groups: 1

Topological Properties
Globularity: 0.0338295	Sterimol/B1: 3.39075	Sterimol/B2: 3.4112	Sterimol/B3: 5.01984
Sterimol/B4: 7.24297	Sterimol/L: 20.0185

Surface and Volume Properties
Accessible surface: 657.734	Positive charged surface: 367.684	Negative charged surface: 290.05	Volume: 346
Hydrophobic surface: 453.668	Hydrophilic surface: 204.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.