MMsINC Database Search


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MMsINC code: MMs01782694

Type: Neutral
Formula: C₂₂H₂₃NO₆S

SMILES:

S(=O)(=O)(NCCC(Oc1cc2OC(=O)C=C(c2cc1)CCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO6S/c1-3-4-16-13-22(25)29-20-14-17(7-10-19(16)20)28-21(24)11-12-23-30(26,27)18-8-5-15(2)6-9-18/h5-10,13-14,23H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3996 kcal/mol

Physical Properties
Molecular Weight: 429.493 g/mol	logS: -6.46616	SlogP: 3.37152	Reactive groups: 0

Topological Properties
Globularity: 0.0669453	Sterimol/B1: 2.41891	Sterimol/B2: 3.89351	Sterimol/B3: 6.53706
Sterimol/B4: 7.16016	Sterimol/L: 19.641

Surface and Volume Properties
Accessible surface: 728.47	Positive charged surface: 410.532	Negative charged surface: 317.939	Volume: 388
Hydrophobic surface: 518.673	Hydrophilic surface: 209.797

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.