MMsINC Database Search


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MMsINC code: MMs01590552

Type: Neutral
Formula: C₁₈H₂₁NO₇S

SMILES:

S(=O)(=O)(Nc1cc(OC)c(OC)cc1C(OC)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H21NO7S/c1-5-26-12-6-8-13(9-7-12)27(21,22)19-15-11-17(24-3)16(23-2)10-14(15)18(20)25-4/h6-11,19H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0414 kcal/mol

Physical Properties
Molecular Weight: 395.432 g/mol	logS: -3.9068	SlogP: 2.6899	Reactive groups: 0

Topological Properties
Globularity: 0.364007	Sterimol/B1: 2.97094	Sterimol/B2: 5.78604	Sterimol/B3: 6.56734
Sterimol/B4: 8.02768	Sterimol/L: 14.1619

Surface and Volume Properties
Accessible surface: 639.557	Positive charged surface: 456.911	Negative charged surface: 182.646	Volume: 348.75
Hydrophobic surface: 495.228	Hydrophilic surface: 144.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.