MMsINC Database Search


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MMsINC code: MMs02943051

Type: Neutral
Formula: C₂₄H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(OCC(=O)Nc2cc(ccc2)C(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.509 kcal/mol

Physical Properties
Molecular Weight: 452.531 g/mol	logS: -5.42542	SlogP: 3.9938	Reactive groups: 0

Topological Properties
Globularity: 0.0245485	Sterimol/B1: 3.36045	Sterimol/B2: 3.50569	Sterimol/B3: 3.9258
Sterimol/B4: 6.02258	Sterimol/L: 23.9318

Surface and Volume Properties
Accessible surface: 756.418	Positive charged surface: 433.355	Negative charged surface: 323.064	Volume: 419.5
Hydrophobic surface: 608.589	Hydrophilic surface: 147.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.