MMsINC Database Search


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MMsINC code: MMs01782964

Type: Neutral
Formula: C₂₀H₁₉NO₆S

SMILES:

S(=O)(=O)(NC(CC)C(Oc1cc2OC(=O)C=Cc2cc1)=O)c1ccc(cc1)C

InChI:

InChI=1/C20H19NO6S/c1-3-17(21-28(24,25)16-9-4-13(2)5-10-16)20(23)26-15-8-6-14-7-11-19(22)27-18(14)12-15/h4-12,17,21H,3H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4051 kcal/mol

Physical Properties
Molecular Weight: 401.439 g/mol	logS: -5.75238	SlogP: 2.58972	Reactive groups: 0

Topological Properties
Globularity: 0.0638092	Sterimol/B1: 2.27733	Sterimol/B2: 2.33652	Sterimol/B3: 6.44443
Sterimol/B4: 7.83957	Sterimol/L: 18.7772

Surface and Volume Properties
Accessible surface: 640.342	Positive charged surface: 339.899	Negative charged surface: 300.443	Volume: 355.25
Hydrophobic surface: 458.866	Hydrophilic surface: 181.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.