MMsINC Database Search


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MMsINC code: MMs01496516

Type: Neutral
Formula: C₂₄H₂₃NO₆S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OCCOc2ccccc2)=O)c(OC)cc1

InChI:

InChI=1/C24H23NO6S/c1-29-23-12-11-20(32(27,28)25-14-13-18-7-5-6-10-22(18)25)17-21(23)24(26)31-16-15-30-19-8-3-2-4-9-19/h2-12,17H,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.562 kcal/mol

Physical Properties
Molecular Weight: 453.515 g/mol	logS: -5.583	SlogP: 3.68237	Reactive groups: 0

Topological Properties
Globularity: 0.0681754	Sterimol/B1: 2.3663	Sterimol/B2: 2.39186	Sterimol/B3: 5.62286
Sterimol/B4: 11.3202	Sterimol/L: 17.6907

Surface and Volume Properties
Accessible surface: 737.94	Positive charged surface: 464.919	Negative charged surface: 273.021	Volume: 411
Hydrophobic surface: 646.821	Hydrophilic surface: 91.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.