MMsINC Database Search


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MMsINC code: MMs00162722

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1c2c(ccc1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C23H24N2O4S/c1-29-19-9-11-20(12-10-19)30(27,28)25-15-13-18(14-16-25)23(26)24-22-8-4-6-17-5-2-3-7-21(17)22/h2-12,18H,13-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5146 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.53199	SlogP: 3.8878	Reactive groups: 0

Topological Properties
Globularity: 0.0771975	Sterimol/B1: 2.50626	Sterimol/B2: 4.29995	Sterimol/B3: 4.41815
Sterimol/B4: 9.03839	Sterimol/L: 18.0347

Surface and Volume Properties
Accessible surface: 676.282	Positive charged surface: 413.014	Negative charged surface: 253.047	Volume: 392.75
Hydrophobic surface: 585.544	Hydrophilic surface: 90.738

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.