MMsINC Database Search


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MMsINC code: MMs01472532

Type: Neutral
Formula: C₂₄H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccccc1)c1cc(ccc1)C(OCC(=O)NCC)=O

InChI:

InChI=1/C24H24N2O5S/c1-2-25-23(27)18-31-24(28)20-12-9-15-22(16-20)32(29,30)26(21-13-7-4-8-14-21)17-19-10-5-3-6-11-19/h3-16H,2,17-18H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.528 kcal/mol

Physical Properties
Molecular Weight: 452.531 g/mol	logS: -5.77171	SlogP: 3.6414	Reactive groups: 0

Topological Properties
Globularity: 0.0494886	Sterimol/B1: 3.32073	Sterimol/B2: 5.04567	Sterimol/B3: 5.13755
Sterimol/B4: 6.78317	Sterimol/L: 21.2687

Surface and Volume Properties
Accessible surface: 746.073	Positive charged surface: 444.31	Negative charged surface: 301.763	Volume: 420.375
Hydrophobic surface: 587.277	Hydrophilic surface: 158.796

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.