MMsINC Database Search


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MMsINC code: MMs00928543

Type: Neutral
Formula: C₂₁H₂₃NO₆S

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(OCCOC)=O)cc1)c1ccc(cc1C)C

InChI:

InChI=1/C21H23NO6S/c1-13-5-8-19(14(2)11-13)29(24,25)22-16-6-7-18-17(12-16)20(15(3)28-18)21(23)27-10-9-26-4/h5-8,11-12,22H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1777 kcal/mol

Physical Properties
Molecular Weight: 417.482 g/mol	logS: -5.9642	SlogP: 3.96206	Reactive groups: 0

Topological Properties
Globularity: 0.202874	Sterimol/B1: 2.11044	Sterimol/B2: 5.54116	Sterimol/B3: 5.90661
Sterimol/B4: 8.0971	Sterimol/L: 16.306

Surface and Volume Properties
Accessible surface: 695.821	Positive charged surface: 436.846	Negative charged surface: 253.956	Volume: 383.125
Hydrophobic surface: 573.89	Hydrophilic surface: 121.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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.