MMsINC Database Search


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MMsINC code: MMs00559761

Type: Neutral
Formula: C₁₉H₂₃NO₆S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccc(OCCC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C19H23NO6S/c1-3-12-26-16-6-4-14(5-7-16)18(13-19(21)22)20-27(23,24)17-10-8-15(25-2)9-11-17/h4-11,18,20H,3,12-13H2,1-2H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6636 kcal/mol

Physical Properties
Molecular Weight: 393.46 g/mol	logS: -3.49826	SlogP: 3.0738	Reactive groups: 0

Topological Properties
Globularity: 0.143419	Sterimol/B1: 4.00911	Sterimol/B2: 4.82124	Sterimol/B3: 4.83151
Sterimol/B4: 8.23183	Sterimol/L: 17.3952

Surface and Volume Properties
Accessible surface: 654.423	Positive charged surface: 419.696	Negative charged surface: 234.726	Volume: 357.125
Hydrophobic surface: 465.148	Hydrophilic surface: 189.275

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00559762
CHEMBLOCK-ZINC04593252