MMsINC Database Search


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MMsINC code: MMs00146075

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1OCC)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C23H24N2O4S/c1-3-29-22-12-8-7-11-21(22)24-23(26)17-25(19-15-13-18(2)14-16-19)30(27,28)20-9-5-4-6-10-20/h4-16H,3,17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.176 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.97024	SlogP: 4.22772	Reactive groups: 0

Topological Properties
Globularity: 0.192311	Sterimol/B1: 3.45783	Sterimol/B2: 3.50516	Sterimol/B3: 7.41956
Sterimol/B4: 8.26739	Sterimol/L: 17.3425

Surface and Volume Properties
Accessible surface: 684.711	Positive charged surface: 408.745	Negative charged surface: 275.966	Volume: 400.5
Hydrophobic surface: 577.458	Hydrophilic surface: 107.253

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.