MMsINC Database Search


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MMsINC code: MMs00516588

Type: Neutral
Formula: C₂₁H₂₃NO₆S

SMILES:

S(=O)(=O)(c1c2c(n(C)c(C)c2C(OCC)=O)ccc1OC)c1ccc(OC)cc1

InChI:

InChI=1/C21H23NO6S/c1-6-28-21(23)18-13(2)22(3)16-11-12-17(27-5)20(19(16)18)29(24,25)15-9-7-14(26-4)8-10-15/h7-12H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.237 kcal/mol

Physical Properties
Molecular Weight: 417.482 g/mol	logS: -4.65643	SlogP: 3.87262	Reactive groups: 0

Topological Properties
Globularity: 0.350146	Sterimol/B1: 2.26646	Sterimol/B2: 2.39996	Sterimol/B3: 7.52921
Sterimol/B4: 10.8147	Sterimol/L: 14.7856

Surface and Volume Properties
Accessible surface: 650.362	Positive charged surface: 446.839	Negative charged surface: 199.061	Volume: 377.5
Hydrophobic surface: 561.661	Hydrophilic surface: 88.701

Pharmacophoric Properties
Hydrogen bond donors: 0	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.