MMsINC Database Search


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MMsINC code: MMs00187549

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1OCC)C

InChI:

InChI=1/C23H24N2O4S/c1-3-29-22-16-10-8-14-20(22)24-23(26)19-13-7-9-15-21(19)25(30(2,27)28)17-18-11-5-4-6-12-18/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)=132.381 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.41392	SlogP: 4.5702	Reactive groups: 0

Topological Properties
Globularity: 0.17122	Sterimol/B1: 3.83325	Sterimol/B2: 4.04174	Sterimol/B3: 4.74805
Sterimol/B4: 8.17015	Sterimol/L: 15.1186

Surface and Volume Properties
Accessible surface: 629.886	Positive charged surface: 390.447	Negative charged surface: 239.439	Volume: 399.5
Hydrophobic surface: 546.475	Hydrophilic surface: 83.411

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.