MMsINC Database Search


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MMsINC code: MMs00212236

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1cc(ccc1)C)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.094 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.71038	SlogP: 3.06012	Reactive groups: 0

Topological Properties
Globularity: 0.072642	Sterimol/B1: 2.8698	Sterimol/B2: 3.68679	Sterimol/B3: 6.13943
Sterimol/B4: 6.38037	Sterimol/L: 20.9722

Surface and Volume Properties
Accessible surface: 704.404	Positive charged surface: 405.782	Negative charged surface: 287.483	Volume: 395.25
Hydrophobic surface: 610.422	Hydrophilic surface: 93.982

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.